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Compound Detail

CHEMBL168943

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CCCCCCCCCCCCCCCCOP(=O)(OCCC#N)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168943
Phase Preclinical
Structure Type MOL
InChI Key FYUILALXUBIZEN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
6.85
ALogP
9
HBA
1
HBD
132.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H48N3O7P
MW 581.69
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 0.29

Activity Summary

EC50 1 meas. best 5.37
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-c113
CHEMBL614545
 EC50 5.37 5.37 4300.0 1
CEM-c113
CHEMBL614545
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-c113 EC50 = 4300.0 nM 5.37 Effective concentration that reduces HIV-induced cytopathic effect by 50% was de... 8385224
CEM-c113 IC50 = 17000.0 nM 4.77 Antiviral activity measured in lymphocytic cell line (CEM-C113) infected with HI... 8385224

Literature References

PubMed DOI Target Context # Activities
8385224 10.1021/jm00059a006 CEM-c113 2
8385224 10.1021/jm00059a006 Unchecked 1
8385224 10.1021/jm00059a006 Homo sapiens 1

Data from ChEMBL 36 via Core Engine