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Compound Detail

CHEMBL3410802

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Cc1ccc(O)c(NC(=O)COc2ccc(S(=O)(=O)/C=C/C#N)cc2C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410802
Phase Preclinical
Structure Type MOL
InChI Key ROHIPKMLIJDCGR-VZUCSPMQSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.83
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.53
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 C22H24N2O5S
MW 428.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

EC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.62 5.62 2400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.42 5.2333 3800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 2400.0 nM 5.62 Cytotoxicity against human A2780 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 3800.0 nM 5.42 Cytotoxicity against human BxPC3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 6600.0 nM 5.18 Cytotoxicity against human SKOV3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 8000.0 nM 5.1 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 6
25581261 10.1021/jm501437v A2780 2

Data from ChEMBL 36 via Core Engine