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Compound Detail

CHEMBL130200

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Cc1cnc2nc(-c3csc4ccccc34)cc(O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130200
Phase Preclinical
Structure Type MOL
InChI Key XLNXZYPNNSVUMH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2OS
MW 292.36
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1
Tubulin
CHEMBL2094134
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 370.0 nM 6.43 Inhibition of tubulin polymerization 19719238
Tubulin IC50 = 910.0 nM 6.04 Concentration inhibiting tubulin polymerization (ITP) 10514278

Literature References

PubMed DOI Target Context # Activities
10514278 10.1021/jm990208z Tubulin 2
10514278 10.1021/jm990208z KB 1
10514278 10.1021/jm990208z A549 1
10514278 10.1021/jm990208z HCT-8 1
10514278 10.1021/jm990208z CAKI-1 1
10514278 10.1021/jm990208z MCF7 1
10514278 10.1021/jm990208z SK-MEL-2 1
19719238 10.1021/jm900456w Unchecked 1

Data from ChEMBL 36 via Core Engine