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Compound Detail

CHEMBL3786292

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COc1cccc(-c2cnc3c(N)nc4ccccc4n23)c1

Basic Information

ChEMBL ID CHEMBL3786292
Phase Preclinical
Structure Type MOL
InChI Key ZPOPESYZMKXHSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
3.14
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.62
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 C17H14N4O
MW 290.33
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 27094151

Literature References

PubMed DOI Target Context # Activities
27094151 10.1016/j.bmc.2016.04.004 A-375 1
27094151 10.1016/j.bmc.2016.04.004 Tubulin 1

Data from ChEMBL 36 via Core Engine