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Compound Detail

CHEMBL1958390

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COc1cccc(NC(=O)C(C)(C)c2ccc(S(=O)(=O)/C=C/C#N)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958390
Phase Preclinical
Structure Type MOL
InChI Key JGZUUTCJIJTSPY-WLRTZDKTSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.42
ALogP
5
HBA
1
HBD
96.3
PSA (Ų)
0.77
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 C20H20N2O4S
MW 384.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.62 5.62 2400.0 1
BXPC-3
CHEMBL614530
 IC50 5.39 5.39 4100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 5.14 7300.0 1
SK-OV-3
CHEMBL614925
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2400.0 nM 5.62 Antitumor activity against human A2780 cells co-cultured with mesothelial cell m... 22326395
BXPC-3 IC50 = 4100.0 nM 5.39 Antitumor activity against human BxPC3 cells co-cultured with mesothelial cell m... 22326395
NON-PROTEIN TARGET IC50 = 7300.0 nM 5.14 Antitumor activity against human SU86 cells co-cultured with mesothelial cell mo... 22326395
SK-OV-3 IC50 = 10900.0 nM 4.96 Antitumor activity against human SKOV3 cells co-cultured with mesothelial cell m... 22326395

Literature References

PubMed DOI Target Context # Activities
22326395 10.1016/j.bmcl.2012.01.085 SK-OV-3 3
22326395 10.1016/j.bmcl.2012.01.085 NON-PROTEIN TARGET 2
22326395 10.1016/j.bmcl.2012.01.085 BXPC-3 2
22326395 10.1016/j.bmcl.2012.01.085 A2780 2

Data from ChEMBL 36 via Core Engine