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Compound Detail

CHEMBL171286

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CCCC(=O)OC[C@@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171286
Phase Preclinical
Structure Type MOL
InChI Key HOAMSYYSYJNYEG-WCBMZHEXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
0.76
ALogP
7
HBA
1
HBD
96.4
PSA (Ų)
0.64
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 C13H16FN3O4
MW 297.29
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.54

Activity Summary

EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Tested in vitro for anti HIV-1 activity against PBM cells 10072683

Literature References

PubMed DOI Target Context # Activities
10072683 10.1021/jm980510s Human immunodeficiency virus 1 2
10072683 10.1021/jm980510s ADMET 1
10072683 10.1021/jm980510s Vero 1
10072683 10.1021/jm980510s CCRF-CEM 1
10072683 10.1021/jm980510s HepG2 1
10072683 10.1021/jm980510s PC-3 1
10072683 10.1021/jm980510s SK-MEL-28 1
10072683 10.1021/jm980510s SK-MES-1 1
10072683 10.1021/jm980510s MCF7 1
10072683 10.1021/jm980510s LNCaP 1
10072683 10.1021/jm980510s 9L 1

Data from ChEMBL 36 via Core Engine