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Compound Detail

CHEMBL1089792

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Clc1nc(/C=C/c2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089792
Phase Preclinical
Structure Type MOL
InChI Key WFEPOTSBXBRLNJ-ZHACJKMWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

266.7
MW (Da)
4.45
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.64
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 C16H11ClN2
MW 266.73
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.52 5.52 3040.0 1
SK-N-MC
CHEMBL614163
 IC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3040.0 nM 5.52 Cytotoxicity against mouse NIH/3T3 cells assessed as viable cells after 72 hrs b... 20303768
SK-N-MC IC50 = 4960.0 nM 5.3 Cytotoxicity against human SK-N-MC cells after 72 hrs by MTT assay 20303768

Literature References

PubMed DOI Target Context # Activities
20303768 10.1016/j.bmc.2010.02.025 SK-N-MC 1
20303768 10.1016/j.bmc.2010.02.025 HCT-116 1
20303768 10.1016/j.bmc.2010.02.025 ADMET 1
20303768 10.1016/j.bmc.2010.02.025 No relevant target 1

Data from ChEMBL 36 via Core Engine