Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL169267

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169267
Phase Preclinical
Structure Type MOL
InChI Key SHVSSJHFEDAZCZ-VDTYLAMSSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
-0.88
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9FN2O4
MW 228.18
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.59

Activity Summary

IC50 10 meas. best 5.72
EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.58 6.58 260.0 1
9L
CHEMBL613105
 IC50 5.72 5.72 1900.0 1
ADMET
CHEMBL612558
 IC50 5.64 5.64 2300.0 1
SK-MES-1
CHEMBL614923
 IC50 5.34 5.34 4600.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.13 5.13 7450.0 1
CCRF-CEM
CHEMBL382
 IC50 4.89 4.89 12900.0 1
MCF7
CHEMBL387
 IC50 4.8 4.8 15800.0 1
Vero
CHEMBL391
 IC50 4.5 4.5 32000.0 1
HepG2
CHEMBL395
 IC50 4.45 4.45 35400.0 1
LNCaP
CHEMBL612518
 IC50 4.24 4.24 57200.0 1
PC-3
CHEMBL390
 IC50 4.08 4.08 83400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 260.0 nM 6.58 Tested in vitro for anti HIV-1 activity against PBM cells 10072683
9L IC50 = 1900.0 nM 5.72 Tested in vitro for anticancer activity against 9L cells 10072683
ADMET IC50 = 2300.0 nM 5.64 Tested in vitro for cytotoxicity against PBM cells 10072683
SK-MES-1 IC50 = 4600.0 nM 5.34 Tested in vitro for anticancer activity against SK-MES-1 cells 10072683
SK-MEL-28 IC50 = 7450.0 nM 5.13 Tested in vitro for anticancer activity against SK-MEL-28 cells 10072683
CCRF-CEM IC50 = 12900.0 nM 4.89 Tested in vitro for anticancer activity against CEM cells 10072683
MCF7 IC50 = 15800.0 nM 4.8 Tested in vitro for anticancer activity against MCF-7 cells 10072683
Vero IC50 = 32000.0 nM 4.5 Tested in vitro for cytotoxicity against Vero cells 10072683
HepG2 IC50 = 35400.0 nM 4.45 Tested in vitro for anticancer activity against HepG2 cells 10072683
LNCaP IC50 = 57200.0 nM 4.24 Tested in vitro for anticancer activity against LNCaP cells 10072683
PC-3 IC50 = 83400.0 nM 4.08 Tested in vitro for anticancer activity against PC-3 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