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Compound Detail

CHEMBL128757

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CCc1c(C)nc(O)c(N)c1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128757
Phase Preclinical
Structure Type MOL
InChI Key ASIVSGOTALFQJY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
2.83
ALogP
3
HBA
2
HBD
59.1
PSA (Ų)
0.87
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 C15H18N2O
MW 242.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 730.0 nM 6.14 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800

Literature References

PubMed DOI Target Context # Activities
11052800 10.1021/jm0009437 CEM-SS 2
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine