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Compound Detail

CHEMBL378632

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COc1cc(C(=O)c2cc(-c3ccc(Cl)cc3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378632
Phase Preclinical
Structure Type MOL
InChI Key MCTZJWVYUUFWMY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
4.91
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.59
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 C20H18ClNO4S
MW 403.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 3 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.16 8.16 7.0 1
K562
CHEMBL385
 IC50 7.83 7.83 14.7 1
Tubulin
CHEMBL2094134
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 6.96 nM 8.16 Antiproliferative activity against mouse L1210 cell line 16789746
K562 IC50 = 14.7 nM 7.83 Antiproliferative activity against human K562 cell line 16789746
Tubulin IC50 = 980.0 nM 6.01 Inhibition of tubulin polymerization in bovine brain by tubulin assembly assay 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e Tubulin 2
16789746 10.1021/jm060355e L1210 1
16789746 10.1021/jm060355e K562 1

Data from ChEMBL 36 via Core Engine