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Compound Detail

CHEMBL33528

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COc1cccc2c1OP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33528
Phase Preclinical
Structure Type MOL
InChI Key FMJGZLFHGBFKTH-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
2.04
ALogP
9
HBA
1
HBD
118.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N2O8P
MW 422.33
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.43

Activity Summary

EC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 6.92 6.4211 120.0 9

Pharmacokinetic Data

Parameter Value Units Species
T1/2 9.5 hr -
T1/2 1.4 hr -
T1/2 0.4 hr -
T1/2 3.2 hr -
T1/2 2.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 120.0 nM 6.92 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875
CCRF-CEM EC50 = 140.0 nM 6.85 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells for R configur... 9554875
CCRF-CEM EC50 = 170.0 nM 6.77 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells 9554875
CCRF-CEM EC50 = 170.0 nM 6.77 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875
CCRF-CEM EC50 = 170.0 nM 6.77 Antiviral activity was measured on HIV-2 in wild-type CEM/O cells for R configur... 9554875
CCRF-CEM EC50 = 420.0 nM 6.38 Antiviral activity was measured on HIV-2 in wild-type CEM/O cells 9554875
CCRF-CEM EC50 = 470.0 nM 6.33 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells for S configur... 9554875
CCRF-CEM EC50 = 1030.0 nM 5.99 Antiviral activity was measured on HIV-2 in wild-type CEM/O cells for S configur... 9554875
CCRF-CEM EC50 = 9670.0 nM 5.01 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875

Literature References

PubMed DOI Target Context # Activities
9554875 10.1021/jm970664s CCRF-CEM 12
9554875 10.1021/jm970664s ADMET 6

Data from ChEMBL 36 via Core Engine