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Compound Detail

CHEMBL4088839

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C[C@H](NP1(=O)OCC(OCn2cnc3c(Cl)nc(N)nc32)CO1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088839
Phase Preclinical
Structure Type MOL
InChI Key FKTXNLSEZZKRDZ-MUNIKGNISA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

496.9
MW (Da)
2.28
ALogP
11
HBA
2
HBD
152.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN6O6P
MW 496.85
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

EC50 2 meas. best 5.05
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.05 4.56 9000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9000.0 nM 5.05 Antiviral activity against HIV1 X4LAI.04 infected in human tonsillar tissues ass... 28829913
Human immunodeficiency virus 1 EC50 = 85000.0 nM 4.07 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913

Literature References

PubMed DOI Target Context # Activities
28829913 10.1021/acs.jmedchem.7b01009 Unchecked 4
28829913 10.1021/acs.jmedchem.7b01009 Human immunodeficiency virus 1 2
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 1 2
28829913 10.1021/acs.jmedchem.7b01009 HEL 2
28829913 10.1021/acs.jmedchem.7b01009 Human betaherpesvirus 5 2
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 3 2
28829913 10.1021/acs.jmedchem.7b01009 MT4 1
28829913 10.1021/acs.jmedchem.7b01009 CCRF-CEM 1
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine