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Compound Detail

CHEMBL1963387

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O=C(/C=C/c1ccc(F)cc1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1963387
Phase Preclinical
Structure Type MOL
InChI Key BGVXUADKPAJQBF-JXMROGBWSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
3.43
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11FO2
MW 242.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.19

Activity Summary

IC50 16 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.17 6.17 670.0 1
K562
CHEMBL385
 IC50 4.75 4.75 17899.9 2
HCT-116
CHEMBL394
 IC50 4.69 4.69 20500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.555 21800.0 4
HeLa
CHEMBL399
 IC50 4.65 4.65 22600.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 4.59 4.59 25700.0 1
MCF7
CHEMBL387
 IC50 4.58 4.58 25999.8 2
PC-3
CHEMBL390
 IC50 4.52 4.52 30399.8 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.42 4.42 38300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 670.0 nM 6.17 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
K562 IC50 = 17899.88 nM 4.75 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 17900.0 nM 4.75 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
HCT-116 IC50 = 20500.0 nM 4.69 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043
NON-PROTEIN TARGET IC50 = 21800.18 nM 4.66 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 21800.0 nM 4.66 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
HeLa IC50 = 22600.08 nM 4.65 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 22600.0 nM 4.65 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
Acetylcholinesterase IC50 = 25700.0 nM 4.59 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by... 36921526
MCF7 IC50 = 25999.8 nM 4.58 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 26000.0 nM 4.58 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
PC-3 IC50 = 30399.75 nM 4.52 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 30400.0 nM 4.52 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
NON-PROTEIN TARGET IC50 = 35299.62 nM 4.45 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 35300.0 nM 4.45 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
Amine oxidase [flavin-containing] A IC50 = 38300.0 nM 4.42 Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell... 36921526

Literature References

PubMed DOI Target Context # Activities
36921526 10.1016/j.ejmech.2023.115253 ADMET 7
36921526 10.1016/j.ejmech.2023.115253 No relevant target 7
23501110 10.1016/j.ejmech.2013.02.013 NON-PROTEIN TARGET 6
36921526 10.1016/j.ejmech.2023.115253 BV-2 5
36921526 10.1016/j.ejmech.2023.115253 PC-12 4
23501110 10.1016/j.ejmech.2013.02.013 PC-3 3
27210436 10.1016/j.bmcl.2016.05.013 Candida albicans 3
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 3
23501110 10.1016/j.ejmech.2013.02.013 HeLa 3
23501110 10.1016/j.ejmech.2013.02.013 K562 3
23501110 10.1016/j.ejmech.2013.02.013 MCF7 3
28159411 10.1016/j.bmcl.2017.01.061 RAW264.7 2
23501110 10.1016/j.ejmech.2013.02.013 PBMC 2
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] A 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] B 1
36921526 10.1016/j.ejmech.2023.115253 Unchecked 1
36921526 10.1016/j.ejmech.2023.115253 Amyloid-beta precursor protein 1
36921526 10.1016/j.ejmech.2023.115253 Acetylcholinesterase 1
36921526 10.1016/j.ejmech.2023.115253 Cholinesterase 1

Data from ChEMBL 36 via Core Engine