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Compound Detail

CHEMBL51408

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Cc1cc(C)c2c(O)cc(-c3cccc(Cl)c3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51408
Phase Preclinical
Structure Type MOL
InChI Key NOFNRYRLTLGEFI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.8
MW (Da)
4.27
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.73
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 C16H13ClN2O
MW 284.75
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 6.11 6.11 770.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 6.11 6.11 776.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin alpha chain IC50 = 776.25 nM 6.11 Inhibition of tubulin polymerization interacting at the colchicine binding site. 10649972
Tubulin IC50 = 770.0 nM 6.11 Inhibition of tubulin polymerization 9301667

Literature References

PubMed DOI Target Context # Activities
9301667 10.1021/jm970146h Tubulin 2
9301667 10.1021/jm970146h Tumor Cell line 2
9301667 10.1021/jm970146h Panel breast (Carcinoma cell lines) 1
10649972 10.1021/jm990333a Tubulin alpha chain 1
9301667 10.1021/jm970146h Panel ovarian (Carcinoma cell lines) 1
9301667 10.1021/jm970146h Melanoma tumor cell line 1
9301667 10.1021/jm970146h Panel CNS (Carcinoma cell lines) 1
9301667 10.1021/jm970146h Panel colon (Carcinoma cell lines) 1
9301667 10.1021/jm970146h NSCLC 1
9301667 10.1021/jm970146h Leukemic tumor cell line 1
9301667 10.1021/jm970146h MDA-N 1
9301667 10.1021/jm970146h MDA-MB-435 1
9301667 10.1021/jm970146h PC-3 1
9301667 10.1021/jm970146h CAKI-1 1
9301667 10.1021/jm970146h OVCAR-3 1
9301667 10.1021/jm970146h SK-MEL-5 1
9301667 10.1021/jm970146h U-251 1
9301667 10.1021/jm970146h SF-295 1
9301667 10.1021/jm970146h HCT-116 1
9301667 10.1021/jm970146h NCI-H460 1

Data from ChEMBL 36 via Core Engine