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Compound Detail

CHEMBL4072495

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CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072495
Phase Preclinical
Structure Type MOL
InChI Key KYRCDPFFMCLNFA-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
6.23
ALogP
9
HBA
1
HBD
100.4
PSA (Ų)
0.26
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 C30H31N5O3S
MW 541.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.50

Activity Summary

EC50 8 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 98.9 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.43 5.7257 369.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 98.9 nM 7.0 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 369.0 nM 6.43 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 498.0 nM 6.3 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1110.0 nM 5.96 Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1440.0 nM 5.84 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1850.0 nM 5.73 Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 3680.0 nM 5.43 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 40900.0 nM 4.39 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