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Compound Detail

CHEMBL458032

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COc1ccccc1N(C)c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458032
Phase Preclinical
Structure Type MOL
InChI Key BZVWKGZJSRCTMQ-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.8
MW (Da)
4.06
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.68
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 C16H14ClN3O
MW 299.76
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.95

Activity Summary

EC50 3 meas. best 6.3
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.3 5.9833 501.0 3
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 = 501.0 nM 6.3 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 501.0 nM 6.3 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 4440.0 nM 5.35 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
Tubulin IC50 = 10000.0 nM 5.0 Inhibition of MAP-rich bovine brain tubulin polymerization preincubated for 30 m... -

Literature References

PubMed DOI Target Context # Activities
18651728 10.1021/jm8003653 T47D 1
18651728 10.1021/jm8003653 HCT-116 1

Data from ChEMBL 36 via Core Engine