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Compound Detail

CHEMBL48472

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COc1cccc(-c2cc(O)c3c(C)cc(C)nc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48472
Phase Preclinical
Structure Type MOL
InChI Key YKYNUSIUKQDIRP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.63
ALogP
4
HBA
1
HBD
55.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O2
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin beta chain
CHEMBL3394
 IC50 6.06 6.06 880.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 6.06 6.06 871.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin alpha chain IC50 = 870.96 nM 6.06 Inhibition of tubulin polymerization interacting at the colchicine binding site. 10649972
Tubulin beta chain IC50 = 880.0 nM 6.06 Inhibition of bovine tubulin polymerization 9216846

Literature References

PubMed DOI Target Context # Activities
10649972 10.1021/jm990333a Tubulin alpha chain 1
9216846 10.1021/jm960858s Tubulin beta chain 1
9216846 10.1021/jm960858s Tubulin alpha chain 1
9216846 10.1021/jm960858s Tumor Cell line 1
9216846 10.1021/jm960858s HL-60 1
9216846 10.1021/jm960858s NCI-H460 1
9216846 10.1021/jm960858s HCT-116 1
9216846 10.1021/jm960858s SF-295 1
9216846 10.1021/jm960858s U-251 1
9216846 10.1021/jm960858s SK-MEL-5 1
9216846 10.1021/jm960858s OVCAR-3 1
9216846 10.1021/jm960858s 786-0 1
9216846 10.1021/jm960858s PC-3 1
9216846 10.1021/jm960858s MDA-MB-435 1
9216846 10.1021/jm960858s MDA-N 1

Data from ChEMBL 36 via Core Engine