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Compound Detail

CHEMBL400903

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NC(=O)c1[nH]c2ccc(C#CC3CC3)cc2c1S(=O)(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400903
Phase Preclinical
Structure Type MOL
InChI Key YFDNHVFCFONAFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.81
ALogP
3
HBA
2
HBD
96.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O3S
MW 357.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 430.0 nM 6.37 Inhibition of HIV NL43 recombinant reverse transcriptase by scintillation proxim... 18083561

Literature References

PubMed DOI Target Context # Activities
18083561 10.1016/j.bmcl.2007.11.085 Human immunodeficiency virus type 1 reverse transcriptase 2
18083561 10.1016/j.bmcl.2007.11.085 Unchecked 1
18083561 10.1016/j.bmcl.2007.11.085 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine