Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3358767

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1cc2nc(CCC3CCCCC3)[nH]c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358767
Phase Preclinical
Structure Type MOL
InChI Key RPWFJIIJJULVAX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.2
MW (Da)
5.38
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.81
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18Cl2N2
MW 297.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LLC-PK1
CHEMBL614577
 IC50 5.02 5.02 9620.0 1
A549
CHEMBL392
 IC50 4.96 4.96 11050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LLC-PK1 IC50 = 9620.0 nM 5.02 Cytotoxicity against pig LLC-PK1 cells assessed as growth inhibition after 120 h... 25462221
A549 IC50 = 11050.0 nM 4.96 Cytotoxicity against human A549 cells assessed as growth inhibition after 120 hr... 25462221

Literature References

PubMed DOI Target Context # Activities
25462221 10.1016/j.ejmech.2014.10.031 Mycobacterium tuberculosis 3
25462221 10.1016/j.ejmech.2014.10.031 Mycobacterium tuberculosis variant bovis 1
25462221 10.1016/j.ejmech.2014.10.031 A549 1
25462221 10.1016/j.ejmech.2014.10.031 LLC-PK1 1

Data from ChEMBL 36 via Core Engine