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Compound Detail

CHEMBL3902567

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COc1ccc(N(C)c2nc(N)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3902567
Phase Preclinical
Structure Type MOL
InChI Key GTZFJDALUASGHQ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
2.99
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.87

Activity Summary

EC50 2 meas. best 8.1
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.1 8.075 8.0 2
Tubulin
CHEMBL2094134
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 8.0 nM 8.1 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 9.0 nM 8.05 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
Tubulin IC50 = 2000.0 nM 5.7 Inhibition of MAP-rich bovine brain tubulin polymerization preincubated for 30 m... -

Data from ChEMBL 36 via Core Engine