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Compound Detail

CHEMBL1451961

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Cc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1451961
Phase Preclinical
Structure Type MOL
InChI Key BQKVTQQDSDSHSE-BXTVWIJMSA-N
Parent Compound CHEMBL1620920
Active Moiety CHEMBL1620920
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.27
ALogP
5
HBA
0
HBD
36.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN3OS2
MW 407.99
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.64

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3328.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3328.33 nM 5.48 PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine