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Compound Detail

CHEMBL4104988

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1S(=O)(=O)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104988
Phase Preclinical
Structure Type MOL
InChI Key GRYYSBBYPRNWEA-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
4.43
ALogP
10
HBA
2
HBD
151.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N5O5S2
MW 593.73
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.98

Activity Summary

EC50 8 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.42 8.42 3.8 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.29 7.6086 5.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.78 nM 8.42 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 5.14 nM 8.29 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 13.6 nM 7.87 Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 23.1 nM 7.64 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 23.1 nM 7.64 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 24.6 nM 7.61 Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 32.4 nM 7.49 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 189.0 nM 6.72 Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infect... 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