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NCT-505 | Inhibitor of ALDH1A1
RATINGS:
Cellular Use: (2 reviews)

In Model Organisms: (1 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
ALDH1A1
  • IC50:7 nM
  • IC50:30 nM MIA PaCa-2; 33 nM OV-90; 123 nM HT-19
Inhibitor
up to 1 uM

Selectivity

In Vitro Selectivity Assessment
Selectivity Assessment Description:
Screened against a panel of enzymes including ALDH1A subfamily (ALDH1A2 and ALDH1A3), ALDH isozym ...

Potency
Cellular
In Vitro

ALDH1A1

Mode of Action: Inhibitor

Structure-Activity-Relationship data available? No

In Vivo Validations

male CD-1 mice
Dose: 2 mg/Kg IV, 10 mg/Kg PO
Route of delivery: Intravenous, Oral
Plasma half life: 0.3 h IV , 1.6h PO
Systemic clearance: 30 (mL/min/kg) IV

Reference: --

Chemical Information

Molecular Formula C27H28FN5O3S
SMILEs CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
Molecular weight 521.19 Da
AlogP 3.15308
HBond acceptors 8
HBond donors --
Atoms 65

References

Publications

    Cross References

    canSARChEMBLBindingDB

    Vendors

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    Expert Reviews

    by SERP
    (on 7 Jul 2021 )
    Cellular Use Rating
    The probe is a potent and isozyme selective single-digit nanomolar enzyme inhibitor of aldehyde dehydrogenase isozyme 1A1 (IC50 = 7 nM) that also inhibits ALDH 1A1 activity in cells (OV-90, HT-29 and...
    by SERP
    (on 23 Sept 2021 )
    Cellular Use Rating
    In Model Organisms
    While CETSA clearly confirms target engagement in cells, the calculated KD values are far in excess of the low nanomolar inhibition of cell growth. While the selectivity is impressive in a panel of...
    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