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Compound Detail

CHEMBL3928467

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COc1ccc(N(C)c2ncnc3c2CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928467
Phase Preclinical
Structure Type MOL
InChI Key RQBSATCHZFBQSO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.13
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.86
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 C16H19N3O
MW 269.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.98

Activity Summary

EC50 2 meas. best 7.38
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.38 7.38 42.0 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 = 42.0 nM 7.38 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 42.0 nM 7.38 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