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Compound Detail

CHEMBL3309939

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CN(C)c1ccc(C#Cc2c(Cl)cccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309939
Phase Preclinical
Structure Type MOL
InChI Key VLWPLFAVAFTRPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

290.2
MW (Da)
4.46
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl2N
MW 290.19
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 52.0 nM 7.28 Antiproliferative activity against human LS 174T cells after 4 days by Vi-Cell c... 24930834

Literature References

PubMed DOI Target Context # Activities
24930834 10.1016/j.bmcl.2014.04.113 LS174T 2
24930834 10.1016/j.bmcl.2014.04.113 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine