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Compound Detail

CHEMBL3410786

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Cc1ccc2oc(C(C)(C)c3ccc(S(=O)(=O)/C=C/C#N)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410786
Phase Preclinical
Structure Type MOL
InChI Key VONJOWDKUSPCRW-UUILKARUSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.27
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O3S
MW 366.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

EC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.68 5.68 2100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.46 5.2833 3500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 2100.0 nM 5.68 Cytotoxicity against human A2780 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 3500.0 nM 5.46 Cytotoxicity against human BxPC3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 5600.0 nM 5.25 Cytotoxicity against human SKOV3 cells co-cultured with human mesothelial cells ... 25581261
NON-PROTEIN TARGET EC50 = 7300.0 nM 5.14 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