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Compound Detail

CHEMBL4100811

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100811
Phase Preclinical
Structure Type MOL
InChI Key FEWSRHFOOGYBFZ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
5.15
ALogP
8
HBA
2
HBD
117.2
PSA (Ų)
0.35
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 C28H28N6O2S
MW 512.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.67

Activity Summary

EC50 7 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.49 5.49 3220.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 5.3 5.22 5000.0 5
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.18 5.18 6630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3220.0 nM 5.49 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 5000.0 nM 5.3 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 5270.0 nM 5.28 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 5320.0 nM 5.27 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus 2 EC50 = 6630.0 nM 5.18 Antiviral activity against HIV2 ROD harboring reverse transcriptase infected in ... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 6810.0 nM 5.17 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 8290.0 nM 5.08 Inhibition of HIV1 3B reverse transcriptase Y181C 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