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Compound Detail

CHEMBL3919911

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

Basic Information

ChEMBL ID CHEMBL3919911
Phase Preclinical
Structure Type MOL
InChI Key DQYRGKUJQJNOPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.77
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O
MW 365.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.73 6.73 187.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 187.0 nM 6.73 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

Data from ChEMBL 36 via Core Engine