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Compound Detail

CHEMBL4520544

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Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2sccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520544
Phase Preclinical
Structure Type MOL
InChI Key OPQYNBNMTVKHHP-ONEGZZNKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
6.59
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N6OS
MW 520.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.34

Activity Summary

EC50 8 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.91 7.4425 12.4 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 12.4 nM 7.91 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 32293182
Human immunodeficiency virus 1 EC50 = 17.3 nM 7.76 Antiviral activity against HIV1 expressing RT K103N mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 21.3 nM 7.67 Antiviral activity against HIV1 expressing RT L100I mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 32.6 nM 7.49 Antiviral activity against HIV1 expressing RT F227L + V106A mutant infected in h... 32293182
Human immunodeficiency virus 1 EC50 = 32.8 nM 7.48 Antiviral activity against HIV1 expressing RT Y181C mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 36.3 nM 7.44 Antiviral activity against HIV1 expressing RT E138K mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 117.0 nM 6.93 Antiviral activity against HIV1 expressing RT Y188L mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 138.0 nM 6.86 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 32293182

Literature References

PubMed DOI Target Context # Activities
32293182 10.1021/acs.jmedchem.0c00117 Human immunodeficiency virus 1 8
32293182 10.1021/acs.jmedchem.0c00117 Unchecked 2
32293182 10.1021/acs.jmedchem.0c00117 MT4 1

Data from ChEMBL 36 via Core Engine