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Compound Detail

CHEMBL295461

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COC(=O)C(C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295461
Phase Preclinical
Structure Type MOL
InChI Key XQEPNPPNROAEOP-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

534.3
MW (Da)
2.96
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Cl2N3O8P
MW 534.29
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

EC50 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.43 7.175 37.0 2
CCRF-CEM
CHEMBL382
 EC50 6.96 6.89 110.0 2
CEM-TK(+)
CHEMBL614029
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 37.0 nM 7.43 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 110.0 nM 6.96 Activity against HIV-1 in CEM cells (in vitro) 8648614
CEM-TK(+) EC50 = 110.0 nM 6.96 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 120.0 nM 6.92 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 150.0 nM 6.82 Activity against HIV-2 in CEM cells (in vitro) 8648614

Literature References

PubMed DOI Target Context # Activities
8648614 10.1021/jm950605j MT4 3
8648614 10.1021/jm950605j CCRF-CEM 3
8648614 10.1021/jm950605j CEM-TK(+) 1

Data from ChEMBL 36 via Core Engine