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Compound Detail

CHEMBL3410785

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CC(C)(c1ccc(S(=O)(=O)/C=C/C#N)cc1)c1nnc(-c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410785
Phase Preclinical
Structure Type MOL
InChI Key RUUCUHNKRZNTHD-MKMNVTDBSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.87
ALogP
6
HBA
0
HBD
96.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O3S
MW 379.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

EC50 4 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.58 5.58 2600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.51 5.32 3100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 2600.0 nM 5.58 Cytotoxicity against human A2780 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 3100.0 nM 5.51 Cytotoxicity against human BxPC3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 5700.0 nM 5.24 Cytotoxicity against human SKOV3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 6200.0 nM 5.21 Cytotoxicity against human SU86 cells co-cultured with human mesothelial cells a... 25581261

Literature References

PubMed DOI Target Context # Activities
25581261 10.1021/jm501437v NON-PROTEIN TARGET 9
25581261 10.1021/jm501437v A2780 2

Data from ChEMBL 36 via Core Engine