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Compound Detail

CHEMBL2036444

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COc1cccc(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3CC2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036444
Phase Preclinical
Structure Type MOL
InChI Key XBYPYYJZAJXDOK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.23
ALogP
6
HBA
1
HBD
91.1
PSA (Ų)
0.81
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 C19H24N2O5S
MW 392.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 230.0 nM 6.64 Antiproliferative activity against human CA46 cells 22247790
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of tubulin polymerization 22247790

Literature References

PubMed DOI Target Context # Activities
22247790 10.1021/ml200232c Unchecked 3
22247790 10.1021/ml200232c CA46 2
22247790 10.1021/ml200232c DU-145 1
25992880 10.1021/acs.jmedchem.5b00386 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine