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Compound Detail

CHEMBL323261

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COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323261
Phase Preclinical
Structure Type MOL
InChI Key ZXSVYVWRZXSVLR-ADVIUVPZSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
1.66
ALogP
10
HBA
2
HBD
147.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N3O9P
MW 495.43
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.27

Activity Summary

EC50 6 meas. best 7.33
IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.52 7.52 30.0 2
CCRF-CEM
CHEMBL382
 EC50 7.33 7.2833 47.0 3
Human immunodeficiency virus
CHEMBL613758
 EC50 7.33 7.305 47.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.24 7.24 57.0 1
CCRF-CEM
CHEMBL382
 IC50 7.0 6.76 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 30.0 nM 7.52 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
ADMET IC50 = 30.0 nM 7.52 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
Human immunodeficiency virus EC50 = 47.0 nM 7.33 Concentration required to protect CEM/TK cells against the cytopathicity of HIV-... 10514282
CCRF-CEM EC50 = 47.0 nM 7.33 Concentration required to protect CEM/TK- cells against cytopathicity of HIV-2 b... 10714505
Human immunodeficiency virus EC50 = 53.0 nM 7.28 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-2... 10514282
CCRF-CEM EC50 = 53.0 nM 7.28 Concentration required to protect CEM cells against cytopathicity of HIV-2 by 50... 10714505
Human immunodeficiency virus 1 EC50 = 57.0 nM 7.24 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-1... 10514282
CCRF-CEM EC50 = 57.0 nM 7.24 Concentration required to protect CEM cells against cytopathicity of HIV-1 by 50... 10714505
CCRF-CEM IC50 = 100.0 nM 7.0 Compound was tested for anti-HIV activity in TK-deficient CEM cells by p24 produ... 9873688
CCRF-CEM IC50 = 300.0 nM 6.52 Compound was tested for anti-HIV activity in TK-deficient CEM cells by inhibitio... 9873688

Literature References

PubMed DOI Target Context # Activities
10714505 10.1016/s0960-894x(99)00701-5 CCRF-CEM 4
9873688 10.1016/s0960-894x(98)00547-2 ADMET 3
9873688 10.1016/s0960-894x(98)00547-2 CCRF-CEM 3
10514282 10.1021/jm9807104 Human immunodeficiency virus 1 2
10514282 10.1021/jm9807104 Human immunodeficiency virus 2
10514282 10.1021/jm9807104 No relevant target 1
10514282 10.1021/jm9807104 CCRF-CEM 1
10714505 10.1016/s0960-894x(99)00701-5 No relevant target 1

Data from ChEMBL 36 via Core Engine