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Compound Detail

CHEMBL280752

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CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280752
Phase Preclinical
Structure Type MOL
InChI Key ATCRIOJPQXDFNY-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.8
MW (Da)
3.71
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.45
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 C13H11ClN4OS
MW 306.78
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.61

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.262 2.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.66 7.2833 22.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 In vitro antiviral activity against NNRTI-resistant IIIB (WT) HIV-1 variant 9554867
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 In vitro antiviral activity against NNRTI-resistant DLVR-MF (P236L) HIV-1 varian... 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 22.0 nM 7.66 Inhibitory activity against P236L mutant HIV-1 reverse transcriptase 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 24.0 nM 7.62 Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT) 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 44.0 nM 7.36 Inhibitory activity against E233V mutant HIV-1 reverse transcriptase 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 44.0 nM 7.36 Inhibitory activity against L100I mutant HIV-1 reverse transcriptase 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 55.0 nM 7.26 Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase 9554867
Human immunodeficiency virus 1 IC50 = 60.0 nM 7.22 In vitro antiviral activity against NNRTI-resistant DLVR-IIIB (L100I) HIV-1 vari... 9554867
Human immunodeficiency virus 1 IC50 = 170.0 nM 6.77 In vitro antiviral activity against NNRTI-resistant R88703R-IIIB (Y181C) HIV-1 v... 9554867
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 360.0 nM 6.44 Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase 9554867
Human immunodeficiency virus 1 IC50 = 2400.0 nM 5.62 In vitro antiviral activity against NNRTI-resistant L-697661R-IIIB (Y181C) HIV-1... 9554867

Literature References

PubMed DOI Target Context # Activities
9554867 10.1021/jm9801049 Human immunodeficiency virus type 1 reverse transcriptase 6
9554867 10.1021/jm9801049 Human immunodeficiency virus 1 5

Data from ChEMBL 36 via Core Engine