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

CHEMBL4100839

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
O=C(/C=C/c1ccc(Cl)s1)c1ccc(-n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100839
Phase Preclinical
Structure Type MOL
InChI Key VEVCAHLABTXXQL-FNORWQNLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
4.48
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11ClN2OS
MW 314.80
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.12

Activity Summary

EC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 4.84 4.84 14500.0 1
Leishmania infantum
CHEMBL612848
 EC50 4.67 4.67 21400.0 1
U-251
CHEMBL615022
 EC50 4.46 4.46 35100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 14500.0 nM 4.84 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
Leishmania infantum EC50 = 21400.0 nM 4.67 Anti-leishmanial activity against Leishmania infantum MHOM/BR/1972/BH046 amastig... 28434763
U-251 EC50 = 35100.0 nM 4.46 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780

Literature References

PubMed DOI Target Context # Activities
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
31978780 10.1016/j.ejmech.2019.111981 C6 1
31978780 10.1016/j.ejmech.2019.111981 U-251 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis variant bovis 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium kansasii 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium avium 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium marinum 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides chelonae 1
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1
28434763 10.1016/j.bmcl.2017.04.010 THP-1 1

Data from ChEMBL 36 via Core Engine