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Compound Detail

CHEMBL2030736

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Cc1cn(C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030736
Phase Preclinical
Structure Type MOL
InChI Key XAINBMUVTTVGJT-SSDOTTSWSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
-0.67
ALogP
5
HBA
3
HBD
121.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14FN2O6P
MW 296.19
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.32

Activity Summary

EC50 2 meas. best 4.25
Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.7 5.7 2000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.25 4.25 56770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2000.0 nM 5.7 Inhibition of thymidine phosphorylase 22372816
Human immunodeficiency virus 1 EC50 = 56770.0 nM 4.25 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human TZM-bl cel... 28682067

Literature References

PubMed DOI Target Context # Activities
28682067 10.1021/acs.jmedchem.7b00416 Unchecked 3
28682067 10.1021/acs.jmedchem.7b00416 Human immunodeficiency virus 1 2
28682067 10.1021/acs.jmedchem.7b00416 Hepatitis B virus 2
28682067 10.1021/acs.jmedchem.7b00416 Human betaherpesvirus 5 2
28682067 10.1021/acs.jmedchem.7b00416 Human alphaherpesvirus 3 2
28682067 10.1021/acs.jmedchem.7b00416 HEL 2
22372816 10.1021/jm201694y Unchecked 1
28682067 10.1021/acs.jmedchem.7b00416 TZM 1
28682067 10.1021/acs.jmedchem.7b00416 HepG2 2.2.15 1

Data from ChEMBL 36 via Core Engine