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Compound Detail

CHEMBL3941247

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COC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C)cc4C)c4sccc4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3941247
Phase Preclinical
Structure Type MOL
InChI Key DDLDKZJKTCXFGN-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
6.27
ALogP
8
HBA
1
HBD
76.6
PSA (Ų)
0.29
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 C29H32N4O3S
MW 516.67
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

EC50 7 meas. best 7.81
IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.81 6.7929 15.4 7
Unchecked
CHEMBL612545
 IC50 5.91 5.91 1240.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 15.4 nM 7.81 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 27541578
NON-PROTEIN TARGET EC50 = 39.5 nM 7.4 Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ... 27541578
NON-PROTEIN TARGET EC50 = 94.6 nM 7.02 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ... 27541578
NON-PROTEIN TARGET EC50 = 161.4 nM 6.79 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 27541578
NON-PROTEIN TARGET EC50 = 243.1 nM 6.61 Antiviral activity against HIV1 3B harboring reverse transcriptase Y188L mutant ... 27541578
NON-PROTEIN TARGET EC50 = 650.0 nM 6.19 Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ... 27541578
Unchecked IC50 = 1240.0 nM 5.91 Inhibition of recombinant wild type HIV1 reverse transcriptase using DIG-dUTP/bi... 27541578
NON-PROTEIN TARGET EC50 = 1851.0 nM 5.73 Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d... 27541578
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 12300.0 nM 4.91 Inhibition of recombinant HIV1 reverse transcriptase K103N/Y181C double mutant u... 27541578

Literature References

PubMed DOI Target Context # Activities
27541578 10.1021/acs.jmedchem.6b00738 Unchecked 10
27541578 10.1021/acs.jmedchem.6b00738 NON-PROTEIN TARGET 9
27541578 10.1021/acs.jmedchem.6b00738 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine