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Compound Detail

CHEMBL5405590

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Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405590
Phase Preclinical
Structure Type MOL
InChI Key HSKXNGUSVVXTPI-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
4.60
ALogP
4
HBA
1
HBD
94.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N5OS
MW 343.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

EC50 7 meas. best 7.28
IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.28 6.03 53.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.1 7.1 80.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.57 4.57 27100.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.45 4.45 35800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 53.0 nM 7.28 Anti-HIV activity against wild type HIV-1 IIIB infected in human MT4 cells asses... 36577220
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhi... 36577220
Human immunodeficiency virus 1 EC50 = 260.0 nM 6.58 Anti-HIV activity against drug resistant HIV-1 harboring E138K mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 1050.0 nM 5.98 Anti-HIV activity against drug resistant HIV-1 harboring L100I mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 2280.0 nM 5.64 Anti-HIV activity against drug resistant HIV-1 harboring Y181C mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 2510.0 nM 5.6 Anti-HIV activity against drug resistant HIV-1 harboring K103N mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 7880.0 nM 5.1 Anti-HIV activity against drug resistant HIV-1 harboring F227L/V106A mutant infe... 36577220
Cytochrome P450 2C19 IC50 = 27100.0 nM 4.57 Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate m... 36577220
Cytochrome P450 2C9 IC50 = 35800.0 nM 4.45 Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate me... 36577220

Literature References

PubMed DOI Target Context # Activities
36577220 10.1016/j.ejmech.2022.115042 ADMET 8
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus 1 7
36577220 10.1016/j.ejmech.2022.115042 Cytochrome P450 3A4 2
36577220 10.1016/j.ejmech.2022.115042 MT4 1
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus type 1 reverse transcriptase 1
36577220 10.1016/j.ejmech.2022.115042 Cytochrome P450 1A2 1
36577220 10.1016/j.ejmech.2022.115042 Cytochrome P450 2C9 1
36577220 10.1016/j.ejmech.2022.115042 Cytochrome P450 2C19 1
36577220 10.1016/j.ejmech.2022.115042 Cytochrome P450 2D6 1
36577220 10.1016/j.ejmech.2022.115042 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine