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Compound Detail

CHEMBL3982198

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COc1ccc(OC)c(Nc2nc(Cl)nc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982198
Phase Preclinical
Structure Type MOL
InChI Key JUGGCOONFNWEAV-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.8
MW (Da)
4.04
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClN3O2
MW 315.76
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 6.5
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.5 6.375 317.0 2
Tubulin
CHEMBL2094134
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 317.0 nM 6.5 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 563.0 nM 6.25 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
Tubulin IC50 = 10000.0 nM 5.0 Inhibition of MAP-rich bovine brain tubulin polymerization preincubated for 30 m... -

Data from ChEMBL 36 via Core Engine