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Compound Detail

CHEMBL5196906

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Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196906
Phase Preclinical
Structure Type MOL
InChI Key LERSIUPHHFRESY-CGQRBHBASA-N
Parent Compound CHEMBL5222327
Active Moiety CHEMBL5222327
5
Targets
8
Activities
2
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.80
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13ClFNO
MW 229.68
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.24

Activity Summary

IC50 6 meas. best 9.4
Ki 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL3050
 IC50 9.4 9.4 0.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.3 8.3 5.0 1
Amine oxidase [copper-containing] 3
CHEMBL4592
 IC50 8.3 8.3 5.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 8.1 8.1 8.0 1
Amine oxidase [copper-containing] 2
CHEMBL4112
 IC50 7.72 7.63 19.0 2
Amine oxidase [copper-containing] 2
CHEMBL4112
 Ki 6.15 6.15 710.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.62 5.62 2400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 265.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1029.91 nM Rattus norvegicus
Tmax 0.3333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 0.4 nM 9.4 Inhibition of mouse muscle MAO-B 35973549
Amine oxidase [flavin-containing] B IC50 = 5.0 nM 8.3 Inhibition of human recombinant MAO-B 35973549
Amine oxidase [copper-containing] 3 IC50 = 5.0 nM 8.3 Inhibition of rat SSAO 35973549
Amine oxidase [flavin-containing] B Ki = 8.0 nM 8.1 Time dependent inhibition of human recombinant MAO-B assessed as inhibition cons... 35973549
Amine oxidase [copper-containing] 2 IC50 = 19.0 nM 7.72 Inhibition of recombinant human SSAO 35973549
Amine oxidase [copper-containing] 2 IC50 = 29.0 nM 7.54 Inhibition of SSAO in HMEC cells 35973549
Amine oxidase [copper-containing] 2 Ki = 710.0 nM 6.15 Time dependent inhibition of human recombinant SSAO assessed as inhibition const... 35973549
Amine oxidase [flavin-containing] A IC50 = 2400.0 nM 5.62 Inhibition of human recombinant MAO-A 35973549

Literature References

PubMed DOI Target Context # Activities
35973549 10.1016/j.bmcl.2022.128942 ADMET 10
35973549 10.1016/j.bmcl.2022.128942 Unchecked 7
35973549 10.1016/j.bmcl.2022.128942 Mus musculus 4
35973549 10.1016/j.bmcl.2022.128942 Amine oxidase [copper-containing] 2 4
35973549 10.1016/j.bmcl.2022.128942 Amine oxidase [flavin-containing] B 4
35973549 10.1016/j.bmcl.2022.128942 Amine oxidase [flavin-containing] A 1
35973549 10.1016/j.bmcl.2022.128942 D-amino-acid oxidase 1
35973549 10.1016/j.bmcl.2022.128942 Amine oxidase [copper-containing] 3 1
35973549 10.1016/j.bmcl.2022.128942 Lysyl oxidase homolog 2 1
35973549 10.1016/j.bmcl.2022.128942 Protein-lysine 6-oxidase 1
35973549 10.1016/j.bmcl.2022.128942 Lysine-specific histone demethylase 1A 1
35973549 10.1016/j.bmcl.2022.128942 Cytochrome P450 1A2 1
35973549 10.1016/j.bmcl.2022.128942 Cytochrome P450 2C9 1
35973549 10.1016/j.bmcl.2022.128942 Cytochrome P450 2C19 1
35973549 10.1016/j.bmcl.2022.128942 Cytochrome P450 2D6 1
35973549 10.1016/j.bmcl.2022.128942 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine