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Compound Detail

CHEMBL4085345

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085345
Phase Preclinical
Structure Type MOL
InChI Key VVVPTKRQLWUVJU-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
6.39
ALogP
9
HBA
2
HBD
126.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O3S
MW 528.64
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.44

Activity Summary

EC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.0 7.0 100.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.8 5.984 158.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 158.0 nM 6.8 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 646.0 nM 6.19 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 690.0 nM 6.16 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1550.0 nM 5.81 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 11100.0 nM 4.96 Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 c... 28481112

Literature References

PubMed DOI Target Context # Activities
28481112 10.1021/acs.jmedchem.7b00332 Unchecked 9
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus type 1 reverse transcriptase 7
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus 1 1
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus 2 1
28481112 10.1021/acs.jmedchem.7b00332 MT4 1

Data from ChEMBL 36 via Core Engine