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Compound Detail

CHEMBL3957481

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3957481
Phase Preclinical
Structure Type MOL
InChI Key KTRPEXUIWVLQGR-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
5.45
ALogP
9
HBA
1
HBD
108.2
PSA (Ų)
0.33
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 C28H29N5O3S2
MW 547.71
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.73

Activity Summary

EC50 7 meas. best 7.92
IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.92 7.4743 12.0 7
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1510.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.55 5.55 2830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 12.0 nM 7.92 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ... 27541578
NON-PROTEIN TARGET EC50 = 22.1 nM 7.66 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 27541578
NON-PROTEIN TARGET EC50 = 36.0 nM 7.44 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 27541578
NON-PROTEIN TARGET EC50 = 39.0 nM 7.41 Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ... 27541578
NON-PROTEIN TARGET EC50 = 41.0 nM 7.39 Antiviral activity against HIV1 3B harboring reverse transcriptase Y188L mutant ... 27541578
NON-PROTEIN TARGET EC50 = 44.0 nM 7.36 Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d... 27541578
NON-PROTEIN TARGET EC50 = 73.0 nM 7.14 Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ... 27541578
Unchecked IC50 = 1510.0 nM 5.82 Inhibition of recombinant wild type HIV1 reverse transcriptase using DIG-dUTP/bi... 27541578
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2830.0 nM 5.55 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