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Compound Detail

CHEMBL5268658

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C[C@@H]1CC(=O)NN=C1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268658
Phase Preclinical
Structure Type MOL
InChI Key VECYAKYVLADWSP-SSDOTTSWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

222.7
MW (Da)
2.20
ALogP
2
HBA
1
HBD
41.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11ClN2O
MW 222.68
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.70

Activity Summary

EC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL3
CHEMBL614920
 EC50 7.54 7.54 29.0 1
HeLa
CHEMBL399
 EC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL3 EC50 = 29.0 nM 7.54 Cytotoxicity against human SK-MEL3 cells assessed as cell growth inhibition upto... 31749907
HeLa EC50 = 33.0 nM 7.48 Cytotoxicity against human HeLa cells assessed as cell growth inhibition measure... 31749907

Literature References

PubMed DOI Target Context # Activities
31749907 10.1021/acsmedchemlett.9b00360 ADMET 6
31749907 10.1021/acsmedchemlett.9b00360 SK-MEL3 1
31749907 10.1021/acsmedchemlett.9b00360 HCT-116 1
31749907 10.1021/acsmedchemlett.9b00360 A498 1
31749907 10.1021/acsmedchemlett.9b00360 HeLa 1
31749907 10.1021/acsmedchemlett.9b00360 IMR-90 1

Data from ChEMBL 36 via Core Engine