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Compound Detail

CHEMBL342675

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COc1ccccc1-c1nc(O)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342675
Phase Preclinical
Structure Type MOL
InChI Key DWMWFLPOXYGDND-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.01
ALogP
4
HBA
1
HBD
55.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O2
MW 252.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 4.77 4.77 17000.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 17000.0 nM 4.77 Inhibition of bovine tubulin polymerization 11087572
Toxoplasma gondii IC50 = 56000.0 nM 4.25 Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... 29598911

Literature References

PubMed DOI Target Context # Activities
11087572 10.1021/jm000151c KB 4
11087572 10.1021/jm000151c 1A9 2
11087572 10.1021/jm000151c A549 2
11087572 10.1021/jm000151c HOS 2
11087572 10.1021/jm000151c MCF7 2
11087572 10.1021/jm000151c Tubulin 2
29598911 10.1016/j.bmcl.2018.03.036 Toxoplasma gondii 2
11087572 10.1021/jm000151c HCT-8 1
11087572 10.1021/jm000151c U-87 MG 1
11087572 10.1021/jm000151c PC-3 1
11087572 10.1021/jm000151c SK-MEL-2 1
29598911 10.1016/j.bmcl.2018.03.036 HFF 1
29598911 10.1016/j.bmcl.2018.03.036 ADMET 1

Data from ChEMBL 36 via Core Engine