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Compound Detail

CHEMBL442575

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Cc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442575
Phase Preclinical
Structure Type MOL
InChI Key CKZYZMNGKAKNSW-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.8
MW (Da)
4.36
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.65
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 C16H14ClN3
MW 283.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.16

Activity Summary

EC50 3 meas. best 7.82
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.82 7.665 15.0 2
HCT-116
CHEMBL394
 EC50 7.68 7.68 21.0 1
Tubulin
CHEMBL2094134
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 15.0 nM 7.82 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
HCT-116 EC50 = 21.0 nM 7.68 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728
T47D EC50 = 31.0 nM 7.51 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
Tubulin IC50 = 3000.0 nM 5.52 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