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Compound Detail

CHEMBL37056

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CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(NS(C)(=O)=O)cc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37056
Phase Preclinical
Structure Type MOL
InChI Key MNBKLKMYYXAKHM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
2.72
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N6O3S
MW 456.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 In vitro inhibition of HIV-1 reverse transcriptase 7684450

Literature References

PubMed DOI Target Context # Activities
7684450 10.1021/jm00062a027 Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus 1 2
7684450 10.1021/jm00062a027 MT2 1
7684450 10.1021/jm00062a027 ADMET 1

Data from ChEMBL 36 via Core Engine