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Compound Detail

CHEMBL354162

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Cc1cn(C2C=CC(COP(=O)(OCCC#N)OCC3C=CC(n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354162
Phase Preclinical
Structure Type MOL
InChI Key NKYKNHHZQWBOFL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

563.5
MW (Da)
0.68
ALogP
13
HBA
2
HBD
196.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N5O10P
MW 563.46
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.21

Activity Summary

EC50 1 meas. best 6.0
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-c113
CHEMBL614545
 EC50 6.0 6.0 1000.0 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 = 1000.0 nM 6.0 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