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Compound Detail

CHEMBL48644

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COC(=O)C(CCSC)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48644
Phase Preclinical
Structure Type MOL
InChI Key QKVMGILNMXGDPF-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
2.39
ALogP
10
HBA
2
HBD
137.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N3O8PS
MW 525.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.08

Activity Summary

EC50 5 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 6.64 6.53 230.0 2
CEM-TK(+)
CHEMBL614029
 EC50 6.48 6.48 330.0 1
CCRF-CEM
CHEMBL382
 EC50 6.1 5.985 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 230.0 nM 6.64 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 330.0 nM 6.48 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 380.0 nM 6.42 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 800.0 nM 6.1 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 1350.0 nM 5.87 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