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

CHEMBL303457

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
N#Cc1ccc(NC(=S)NC(=N)Cc2c(Cl)cccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303457
Phase Preclinical
Structure Type MOL
InChI Key NWKJBFSBEAMDBE-UHFFFAOYSA-N
2
Targets
23
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
4.37
ALogP
3
HBA
3
HBD
71.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12Cl2N4S
MW 363.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.80

Activity Summary

EC50 12 meas. best 8.7
IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 6.9929 2.0 7
MT4
CHEMBL388
 IC50 8.7 7.0838 2.0 8
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.6 8.56 2.5 2
MT4
CHEMBL388
 EC50 8.52 6.766 3.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 2.0 nM 8.7 Compound was tested for potency to achieve protection of MT-4 cells from 190A st... 11527703
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Potency evaluated against NNRTI-Resistant HIV-1 strain Gly190Ala 15115397
Human immunodeficiency virus 1 IC50 = 2.5 nM 8.6 Compound potency to achieve protection of MT-4 cells from HIV-1 cytopathicity 11527703
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Potency evaluated against wild type HIV-1 strain IIIB 15115397
MT4 IC50 = 3.0 nM 8.52 Compound was tested for potency to achieve protection of MT-4 cells from LAI str... 11527703
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Compound potency to achieve protection of MT-4 cells from HIV-1 cytopathicity 11527703
MT4 EC50 = 3.0 nM 8.52 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
MT4 IC50 = 19.0 nM 7.72 Compound was tested for potency to achieve protection of MT-4 cells from 101E st... 11527703
MT4 EC50 = 320.0 nM 6.5 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 EC50 = 318.0 nM 6.5 Potency evaluated against NNRTI-Resistant HIV-1 strain Tyr188Leu 15115397
MT4 IC50 = 318.0 nM 6.5 Compound was tested for potency to achieve protection of MT-4 cells from 188L st... 11527703
Human immunodeficiency virus 1 EC50 = 382.0 nM 6.42 Potency evaluated against NNRTI-Resistant HIV-1 strain Val106Ala 15115397
MT4 IC50 = 382.0 nM 6.42 Compound was tested for potency to achieve protection of MT-4 cells from 106A st... 11527703
Human immunodeficiency virus 1 EC50 = 513.0 nM 6.29 Potency evaluated against NNRTI-Resistant HIV-1 strain Leu100Ile 15115397
Human immunodeficiency virus 1 EC50 = 511.0 nM 6.29 Potency evaluated against NNRTI-Resistant HIV-1 strain Tyr181Cys 15115397
MT4 EC50 = 510.0 nM 6.29 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
MT4 EC50 = 510.0 nM 6.29 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
MT4 IC50 = 511.0 nM 6.29 Compound was tested for potency to achieve protection of MT-4 cells from 181C st... 11527703
MT4 IC50 = 513.0 nM 6.29 Compound was tested for potency to achieve protection of MT-4 cells from 100I st... 11527703
MT4 IC50 = 589.0 nM 6.23 Compound was tested for potency to achieve protection of MT-4 cells from 103N st... 11527703

Literature References

PubMed DOI Target Context # Activities
11527703 10.1016/s0960-894x(01)00410-3 MT4 8
15115397 10.1021/jm030558s Human immunodeficiency virus 1 7
15771411 10.1021/jm040127p MT4 5
11527703 10.1016/s0960-894x(01)00410-3 Human immunodeficiency virus 1 2
- 10.1007/s00044-008-9155-7 No relevant target 1
- 10.1007/s00044-008-9155-7 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine