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Compound Detail

CHEMBL54579

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C=C(/C=C/P(=O)(O)O)CCn1cnc2c(O)nc(N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54579
Phase Preclinical
Structure Type MOL
InChI Key PVTJDVWFBTXJIW-HWKANZROSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

311.2
MW (Da)
0.75
ALogP
7
HBA
4
HBD
147.4
PSA (Ų)
0.47
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 C11H14N5O4P
MW 311.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.05

Activity Summary

EC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 EC50 5.1 5.1 8000.0 1
MT4
CHEMBL388
 EC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 EC50 = 8000.0 nM 5.1 Compound was evaluated for the inhibition of p24 viral antigen production in C-8... -
MT4 EC50 = 49000.0 nM 4.31 Compound was evaluated for the inhibition of HIV-1 induced cytopathic effect in ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00585-H Guanylate kinase 2
- 10.1016/0960-894X(95)00585-H MT4 2
- 10.1016/0960-894X(95)00585-H Human betaherpesvirus 5 2
- 10.1016/0960-894X(95)00585-H Unchecked 1
- 10.1016/0960-894X(95)00585-H C8166 1
- 10.1016/0960-894X(95)00585-H Human alphaherpesvirus 1 1
- 10.1016/0960-894X(95)00585-H Vero 1

Data from ChEMBL 36 via Core Engine