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Compound Detail

CHEMBL476846

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O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476846
Phase Preclinical
Structure Type MOL
InChI Key CKZMWJORQGFJMR-JOBJLJCHSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
4.79
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.73
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 C19H14F2O
MW 296.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

IC50 12 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 6.51 5.635 310.0 2
HeLa
CHEMBL399
 IC50 5.92 4.9133 1200.0 3
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 IC50 5.46 5.06 3469.0 2
HT-29
CHEMBL384
 IC50 4.84 4.84 14390.0 1
PC-3
CHEMBL390
 IC50 4.72 4.72 18990.0 1
PANC-1
CHEMBL614139
 IC50 4.71 4.71 19710.0 1
HepG2
CHEMBL395
 IC50 4.32 4.32 48000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 310.0 nM 6.51 Inhibition of human 11beta-HSD1 transfected in CHOP cells 23800686
HeLa IC50 = 1200.0 nM 5.92 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19243951
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 3469.0 nM 5.46 Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM 23800686
HT-29 IC50 = 14390.0 nM 4.84 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 17393.0 nM 4.76 Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as subs... 23800686
PC-3 IC50 = 18990.0 nM 4.72 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 19710.0 nM 4.71 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 21987.0 nM 4.66 Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrat... 23800686
HeLa IC50 = 39000.0 nM 4.41 Antiproliferative activity against Homo sapiens (human) HeLa cells after 48 hr b... -
HeLa IC50 = 39000.0 nM 4.41 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 32172081
HepG2 IC50 = 48000.0 nM 4.32 Antiproliferative activity against Homo sapiens (human) HepG2 cells after 48 hr ... -
HepG2 IC50 = 48000.0 nM 4.32 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 32172081

Literature References

PubMed DOI Target Context # Activities
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase 1 5
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 4
20346654 10.1016/j.bmcl.2010.02.089 17-beta-hydroxysteroid dehydrogenase type 3 3
- 10.1007/s00044-011-9551-2 NON-PROTEIN TARGET 3
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase type 2 2
- 10.1007/s00044-011-9551-2 Unchecked 2
- 10.1007/s00044-011-9551-2 HepG2 2
- 10.1007/s00044-010-9521-0 RAW264.7 1
32172081 10.1016/j.ejmech.2020.112177 HepG2 1
23800686 10.1016/j.bmcl.2013.05.080 NON-PROTEIN TARGET 1
- 10.1007/s00044-011-9551-2 Mus musculus 1
- 10.1007/s00044-011-9551-2 HeLa 1
19243951 10.1016/j.bmc.2008.10.044 HeLa 1
- 10.1007/s00044-010-9521-0 NON-PROTEIN TARGET 1
- 10.1007/s00044-011-9793-z Camelpox virus 1
- 10.1007/s00044-011-9793-z Buffalopox virus 1
- 10.1007/s00044-011-9793-z Vero 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1

Data from ChEMBL 36 via Core Engine