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Compound Detail

CHEMBL4101836

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Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101836
Phase Preclinical
Structure Type MOL
InChI Key JDDQNPXLJRUERE-GQCTYLIASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
6.85
ALogP
7
HBA
1
HBD
74.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FN5OS
MW 513.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.52

Activity Summary

EC50 8 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.01 8.01 9.7 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.68 7.3214 21.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9.73 nM 8.01 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 21.1 nM 7.68 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 22.0 nM 7.66 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 31.6 nM 7.5 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 34.5 nM 7.46 Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 56.9 nM 7.25 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 126.0 nM 6.9 Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infect... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 159.0 nM 6.8 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 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