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Compound Detail

CHEMBL452101

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

Basic Information

ChEMBL ID CHEMBL452101
Phase Preclinical
Structure Type MOL
InChI Key YSEMBYWAAKOCKW-JOBJLJCHSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.93
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O3
MW 292.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 5.29
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 6.4 6.4 400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.29 5.29 5100.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.0 5.0 9900.0 1
HT-29
CHEMBL384
 IC50 4.67 4.67 21350.0 1
PC-3
CHEMBL390
 IC50 4.64 4.64 22950.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.34 4.34 45600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 400.0 nM 6.4 Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells after 24 hrs by firef... 24275249
Cytochrome P450 3A4 IC50 = 5100.0 nM 5.29 Inhibition of human recombinant CYP3A4 18249473
Cytochrome P450 2C9 IC50 = 9900.0 nM 5.0 Inhibition of human recombinant CYP2C9 18249473
HT-29 IC50 = 21350.0 nM 4.67 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 22950.0 nM 4.64 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
Cytochrome P450 1A2 IC50 = 45600.0 nM 4.34 Inhibition of human recombinant CYP1A2 18249473

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 10
24275249 10.1016/j.ejmech.2013.10.073 U2OS 4
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase 1 4
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 3
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2C9 3
30108820 10.1039/C6MD00649C Pichia kudriavzevii 3
30108820 10.1039/C6MD00649C Candida tropicalis 3
20346654 10.1016/j.bmcl.2010.02.089 17-beta-hydroxysteroid dehydrogenase type 3 3
30108820 10.1039/C6MD00649C Candida albicans 3
30108820 10.1039/C6MD00649C HUVEC 2
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase type 2 2
- 10.1007/s00044-010-9521-0 RAW264.7 1
- 10.1007/s00044-010-9521-0 NON-PROTEIN TARGET 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
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 1
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1

Data from ChEMBL 36 via Core Engine