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Compound Detail

CHEMBL355426

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O=C1NC(O)C(F)=CN1[C@H]1C=C[C@@H](CO)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355426
Phase Preclinical
Structure Type MOL
InChI Key SGJFOBZWJDYVQZ-LSBSRIOGSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

230.2
MW (Da)
-0.59
ALogP
4
HBA
3
HBD
82.0
PSA (Ų)
0.55
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 C9H11FN2O4
MW 230.19
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 1.04

Activity Summary

IC50 10 meas. best 5.92
EC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
9L
CHEMBL613105
 IC50 5.92 5.92 1200.0 1
SK-MES-1
CHEMBL614923
 IC50 5.38 5.38 4200.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.1 5.1 7900.0 1
Vero
CHEMBL391
 IC50 5.1 5.1 7900.0 1
CCRF-CEM
CHEMBL382
 IC50 5.04 5.04 9100.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.66 4.66 21700.0 1
ADMET
CHEMBL612558
 IC50 4.49 4.49 32200.0 1
MCF7
CHEMBL387
 IC50 4.27 4.27 54100.0 1
HepG2
CHEMBL395
 IC50 4.23 4.23 59300.0 1
PC-3
CHEMBL390
 IC50 4.2 4.2 63000.0 1
LNCaP
CHEMBL612518
 IC50 4.17 4.17 67800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
9L IC50 = 1200.0 nM 5.92 Tested in vitro for anticancer activity against 9L cells 10072683
SK-MES-1 IC50 = 4200.0 nM 5.38 Tested in vitro for anticancer activity against SK-MES-1 cells 10072683
Human immunodeficiency virus 1 EC50 = 7900.0 nM 5.1 Tested in vitro for anti HIV-1 activity against PBM cells 10072683
Vero IC50 = 7900.0 nM 5.1 Tested in vitro for cytotoxicity against Vero cells 10072683
CCRF-CEM IC50 = 9100.0 nM 5.04 Tested in vitro for anticancer activity against CEM cells 10072683
SK-MEL-28 IC50 = 21700.0 nM 4.66 Tested in vitro for anticancer activity against SK-MEL-28 cells 10072683
ADMET IC50 = 32200.0 nM 4.49 Tested in vitro for cytotoxicity against PBM cells 10072683
MCF7 IC50 = 54100.0 nM 4.27 Tested in vitro for anticancer activity against MCF-7 cells 10072683
HepG2 IC50 = 59300.0 nM 4.23 Tested in vitro for anticancer activity against HepG2 cells 10072683
PC-3 IC50 = 63000.0 nM 4.2 Tested in vitro for anticancer activity against PC-3 cells 10072683
LNCaP IC50 = 67800.0 nM 4.17 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