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Compound Detail

CHEMBL31131

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Cc1cc(C)c2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31131
Phase Preclinical
Structure Type MOL
InChI Key JYKKHTPNZTYTKR-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.65
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N2O7P
MW 420.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.40

Activity Summary

EC50 14 meas. best 7.6
IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.6 7.365 25.0 4
CCRF-CEM
CHEMBL382
 EC50 7.1 6.764 80.0 10
Cholinesterase
CHEMBL1914
 IC50 4.34 4.34 46000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 98.2 hr -
T1/2 16.1 hr -
T1/2 3.4 hr -
T1/2 17.5 hr -
T1/2 10.8 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 25.0 nM 7.6 Antiviral activity was measured on HIV-1 in MT-4 cells for R configuration 9554875
MT4 EC50 = 26.0 nM 7.58 Antiviral activity was measured on HIV-2 in MT-4 cells for R configuration 9554875
MT4 EC50 = 66.0 nM 7.18 Antiviral activity was measured on HIV-1 in MT-4 cells for S configuration 9554875
CCRF-CEM EC50 = 80.0 nM 7.1 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875
MT4 EC50 = 80.0 nM 7.1 Antiviral activity was measured on HIV-2 in MT-4 cells for S configuration 9554875
CCRF-CEM EC50 = 80.0 nM 7.1 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875
CCRF-CEM EC50 = 90.0 nM 7.05 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells 9554875
CCRF-CEM EC50 = 93.0 nM 7.03 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells for R configur... 9554875
CCRF-CEM EC50 = 100.0 nM 7.0 Anti-HIV-1 activity tested in human lymphocytic CEM cells 15139762
CCRF-CEM EC50 = 170.0 nM 6.77 Antiviral activity was measured on HIV-2 in wild-type CEM/O cells 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 = 380.0 nM 6.42 Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... 9554875
CCRF-CEM EC50 = 500.0 nM 6.3 Antiviral activity was measured on HIV-1 in wild-type CEM/O cells for S configur... 9554875
CCRF-CEM EC50 = 800.0 nM 6.1 Antiviral activity was measured on HIV-2 in wild-type CEM/O cells for S configur... 9554875
Cholinesterase IC50 = 46000.0 nM 4.34 Inhibitory activity towards human butyrylcholinesterase 15139762

Literature References

PubMed DOI Target Context # Activities
9554875 10.1021/jm970664s CCRF-CEM 12
9554875 10.1021/jm970664s ADMET 6
9554875 10.1021/jm970664s MT4 4
15139762 10.1021/jm031032a Acetylcholinesterase 1
15139762 10.1021/jm031032a Cholinesterase 1
15139762 10.1021/jm031032a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine