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Compound Detail

CHEMBL4464036

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

Basic Information

ChEMBL ID CHEMBL4464036
Phase Preclinical
Structure Type MOL
InChI Key RWROPTWOQWQWBT-ONEGZZNKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
5.81
ALogP
8
HBA
2
HBD
117.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N6O2S
MW 538.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.27

Activity Summary

EC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.3 7.9025 5.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 4.99 nM 8.3 Antiviral activity against HIV1 expressing RT K103N mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 5.92 nM 8.23 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 32293182
Human immunodeficiency virus 1 EC50 = 6.11 nM 8.21 Antiviral activity against HIV1 expressing RT L100I mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 9.24 nM 8.03 Antiviral activity against HIV1 expressing RT E138K mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 12.8 nM 7.89 Antiviral activity against HIV1 expressing RT Y181C mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 15.1 nM 7.82 Antiviral activity against HIV1 expressing RT F227L + V106A mutant infected in h... 32293182
Human immunodeficiency virus 1 EC50 = 27.1 nM 7.57 Antiviral activity against HIV1 expressing RT Y188L mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 66.9 nM 7.17 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