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APREPITANT | APREPITANT : Antagonist of TACR1
RATINGS:
Cellular Use: (2 reviews)

In Model Organisms: (2 reviews)
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary

Targets Biochemical/Biophysical Potency Cellular Potency
TACR1
  • Kd:0.2 nM
  • IC50:0.09 nM
Antagonist
up to 10 nM

Selectivity

In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family (DOI: 10.1016/S0028-3908(99)00172-0) hNK2 IC50 4500 nM hNK3 IC50 30 ...

Potency
Cellular
In Vitro

TACR1

Mode of Action: Antagonist

Structure-Activity-Relationship data available? No

DOI Reference: 10.1021/jm980299k

In Vivo Validations

Ferret
Dose: 0.3-3.0 mg/Kg
Route of delivery: Oral

DOI Reference: 10.1021/jm980299k

Dose: 0.1-3.0 mg/Kg
Route of delivery: Intravenous
Target engagement assay: ID90 0.3 mg/Kg

DOI Reference: 10.1021/jm980299k

Rat
Dose: 2 and 5 mg/Kg
Route of delivery: Intravenous
Area Under the Curve:: 2700 ± 340, 6400 ± 1200 mg*h/mL

DOI Reference: 10.1021/jm990617v

Dog
Dose: 0.5, 2.0 mg/Kg
Route of delivery: Intravenous
Area Under the Curve:: 3800 ± 1100 38000 ± 8000 mg*h/mL

DOI Reference: 10.1021/jm990617v

Orthogonal Probes def

CP-96345

Chemical Information

Molecular Formula C23H21F7N4O3
SMILEs C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
Molecular weight 534.15 Da
AlogP 4.9521
HBond acceptors 7
HBond donors 2
Atoms 58

References

Publications

Cross References

canSARChEMBLBindingDB

Vendors

Note: This is not an exhaustive list and does not indicate endorsement by the portal.

Expert Reviews

by SERP
(on 15 Aug 2024 )
Cellular Use Rating
In Model Organisms
Aprepitant is a marketed potent NK1 inhibitor (IC50 = 0.1 nM, human) with good selectivity against NK2 (IC50 = 4.5 µM, human) and NK3 (IC50 = 300 nM, human) determined in a Substance P displacement assay...
by SERP+
(on 14 Oct 2025 )
Cellular Use Rating
In Model Organisms
Aprepitant is a potent NK-1 antagonist (IC50 = 0.09 nM) with good selectivity against NK-2 (>10,000-fold) and NK-3 (>1,000-fold) determined by displacement of 125I-labelled ligands in CHO cells. Good selectivity...
Note: The Chemical Probes Portal only endorses compounds as chemical probes for use as specific and selective modulators of the proposed target if they receive three or more (3-4) stars. Read more about our evaluation criteria