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Compound Detail

CHEMBL457396

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CN(c1ccccc1)c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457396
Phase Preclinical
Structure Type MOL
InChI Key IAMWEFPCABNDRT-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

269.7
MW (Da)
4.05
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClN3
MW 269.74
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.06

Activity Summary

EC50 3 meas. best 6.68
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.68 6.67 210.0 2
HCT-116
CHEMBL394
 EC50 6.52 6.52 300.0 1
Tubulin
CHEMBL2094134
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 210.0 nM 6.68 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
T47D EC50 = 219.0 nM 6.66 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
HCT-116 EC50 = 300.0 nM 6.52 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728
Tubulin IC50 = 4000.0 nM 5.4 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