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Compound Detail

CHEMBL4075094

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccccc3)CC2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075094
Phase Preclinical
Structure Type MOL
InChI Key YPYUJSWPJVIHTQ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.49
ALogP
7
HBA
2
HBD
82.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5OS
MW 483.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

EC50 5 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.64 6.64 230.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.12 6.04 754.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 230.0 nM 6.64 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 754.0 nM 6.12 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 891.0 nM 6.05 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 983.0 nM 6.01 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1050.0 nM 5.98 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112

Literature References

PubMed DOI Target Context # Activities
28481112 10.1021/acs.jmedchem.7b00332 Unchecked 8
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