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Compound Detail

CHEMBL2368322

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O=c1[nH]c(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368322
Phase Preclinical
Structure Type MOL
InChI Key SHVSSJHFEDAZCZ-FSPLSTOPSA-N
10
Targets
10
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 9 meas. best 5.62
EC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
9L
CHEMBL613105
 IC50 5.62 5.62 2400.0 1
Vero
CHEMBL391
 IC50 5.52 5.52 3000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.12 5.12 7500.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.01 5.01 9800.0 1
SK-MES-1
CHEMBL614923
 IC50 5.0 5.0 10000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.94 4.94 11400.0 1
HepG2
CHEMBL395
 IC50 4.43 4.43 37100.0 1
ADMET
CHEMBL612558
 IC50 4.32 4.32 47400.0 1
MCF7
CHEMBL387
 IC50 4.17 4.17 67300.0 1
LNCaP
CHEMBL612518
 IC50 4.07 4.07 85800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
9L IC50 = 2400.0 nM 5.62 The compound was tested in vitro for anticancer activity against 9L cells 10072683
Vero IC50 = 3000.0 nM 5.52 Tested in vitro for cytotoxicity against Vero cells 10072683
Human immunodeficiency virus 1 EC50 = 7500.0 nM 5.12 Tested in vitro for anti HIV-1 activity against PBM cells 10072683
SK-MEL-28 IC50 = 9800.0 nM 5.01 Tested in vitro for anticancer activity against SK-MEL-28 cells 10072683
SK-MES-1 IC50 = 10000.0 nM 5.0 Tested in vitro for anticancer activity against SK-MES-1 cells 10072683
CCRF-CEM IC50 = 11400.0 nM 4.94 Tested in vitro for anticancer activity against CEM cells 10072683
HepG2 IC50 = 37100.0 nM 4.43 Tested in vitro for anticancer activity against HepG2 cells 10072683
ADMET IC50 = 47400.0 nM 4.32 Tested in vitro for cytotoxicity against PBM cells 10072683
MCF7 IC50 = 67300.0 nM 4.17 Tested in vitro for anticancer activity against MCF-7 cells 10072683
LNCaP IC50 = 85800.0 nM 4.07 Tested in vitro for anticancer activity against LNCaP 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