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Compound Detail

CHEMBL482410

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COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482410
Phase Preclinical
Structure Type MOL
InChI Key ZYMUNTZVOUBQAI-JSAVKQRWSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.92
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O3
MW 334.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 4.96
Ki 2 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.61 7.61 24.8 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.96 4.96 11000.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12350.0 1
HT-29
CHEMBL384
 IC50 4.87 4.87 13650.0 1
PANC-1
CHEMBL614139
 IC50 4.8 4.8 15920.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.48 4.48 33300.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.2 4.2 63600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 24.8 nM 7.61 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461
Cytochrome P450 1A2 IC50 = 11000.0 nM 4.96 Inhibition of human recombinant CYP1A2 18249473
PC-3 IC50 = 12350.0 nM 4.91 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
HT-29 IC50 = 13650.0 nM 4.87 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 15920.0 nM 4.8 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
Leishmania amazonensis IC50 = 33300.0 nM 4.48 Antiparasitic activity against promastigote form of Leishmania amazonensis MHOM/... 29920454
Trypanosoma cruzi IC50 = 63600.0 nM 4.2 Antiparasitic activity against epimastigote form of Trypanosoma cruzi Y assessed... 29920454

Literature References

PubMed DOI Target Context # Activities
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
- 10.1007/s00044-013-0780-4 Unchecked 3
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 2
29920454 10.1016/j.ejmech.2018.06.031 Unchecked 2
29920454 10.1016/j.ejmech.2018.06.031 Trypanosoma cruzi 2
36758308 10.1016/j.ejmech.2023.115191 MRC5 1
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1
29920454 10.1016/j.ejmech.2018.06.031 Leishmania amazonensis 1
29920454 10.1016/j.ejmech.2018.06.031 Vero 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 1
- 10.1007/s00044-012-0330-5 Tissue factor 1
- 10.1007/s00044-012-0116-9 NON-PROTEIN TARGET 1
- 10.1007/s00044-012-0116-9 ADMET 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
21417461 10.1021/jm101404k Unchecked 1

Data from ChEMBL 36 via Core Engine