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Compound Detail

CHEMBL1179

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N[C@@H]1C[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1179
Phase Preclinical
Structure Type MOL
InChI Key AELCINSCMGFISI-DTWKUNHWSA-N
8
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

133.2
MW (Da)
1.50
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H11N
MW 133.19
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.42

Activity Summary

IC50 13 meas. best 7.11
Ki 5 meas. best 4.8
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.11 7.11 78.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.54 6.54 290.0 1
Trace amine-associated receptor 1
CHEMBL5857
 EC50 5.82 5.82 1510.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.52 5.52 3040.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.46 5.1133 3500.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.38 5.0067 4200.0 3
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.16 5.16 6960.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.8 4.8 16000.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 4.8 4.6233 15700.0 3
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 4.55 4.55 28100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 78.0 nM 7.11 Inhibition of rat MAO-B using benzylamine as substrate 26652247
Amine oxidase [flavin-containing] A IC50 = 290.0 nM 6.54 Inhibition of rat MAO-A using serotonin as substrate incubated for 1 hr 26652247
Trace amine-associated receptor 1 EC50 = 1510.0 nM 5.82 Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... 18602830
Cytochrome P450 2C19 IC50 = 3040.0 nM 5.52 Inhibition of human CYP2C19 18324762
Amine oxidase [flavin-containing] B IC50 = 3500.0 nM 5.46 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 26700437
Amine oxidase [flavin-containing] A IC50 = 4200.0 nM 5.38 Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI inse... 26700437
Cytochrome P450 2B6 IC50 = 6960.0 nM 5.16 Inhibition of human CYP2B6 18324762
Amine oxidase [flavin-containing] B IC50 = 7000.0 nM 5.16 MAOA and MAOB In Vitro Activity Experiments: Screening method: Monoamine oxidase... -
Amine oxidase [flavin-containing] A IC50 = 11550.0 nM 4.94 MAOA and MAOB In Vitro Activity Experiments: Screening method: Monoamine oxidase... -
Lysine-specific histone demethylase 1A IC50 = 15700.0 nM 4.8 Inhibition of LSD1 (unknown origin) 26652247
Amine oxidase [flavin-containing] B Ki = 16000.0 nM 4.8 Inhibition of MAO B 21955276
Amine oxidase [flavin-containing] B IC50 = 19000.0 nM 4.72 Inhibition of human recombinant MAOB 18640844
Amine oxidase [flavin-containing] A IC50 = 20000.0 nM 4.7 Inhibition of human recombinant MAOA 18640844
Lysine-specific histone demethylase 1A IC50 = 21000.0 nM 4.68 Inhibition of partially purified LSD1 using histone H3K4Me2 peptide substrate by... 21227703
Lysine-specific histone demethylase 1A Ki = 28100.0 nM 4.55 Inhibition of human recombinant His-tagged full length LSD1 expressed in Escheri... 21382717
Lysine-specific histone demethylase 1A IC50 = 41000.0 nM 4.39 Inhibition of full length N-terminal His-tagged human recombinant LSD1 (1 to 852... 26700437

Literature References

PubMed DOI Target Context # Activities
18242989 10.1016/j.bmcl.2008.01.003 Amine oxidase [flavin-containing] A 2
18242989 10.1016/j.bmcl.2008.01.003 Amine oxidase [flavin-containing] B 2
18242989 10.1016/j.bmcl.2008.01.003 Lysine-specific histone demethylase 1A 2
18602830 10.1016/j.bmc.2008.06.009 Trace amine-associated receptor 1 2
18640844 10.1016/j.bmc.2008.06.048 No relevant target 2
21955276 10.1021/jm201048w Amine oxidase [flavin-containing] B 2
21955276 10.1021/jm201048w Amine oxidase [flavin-containing] A 2
21955276 10.1021/jm201048w Lysine-specific histone demethylase 1A 2
21382717 10.1016/j.bmc.2011.02.017 Lysine-specific histone demethylase 1A 2
26700437 10.1021/acs.jmedchem.5b01323 Lysine-specific histone demethylase 1A 1
26652247 10.1021/acs.jmedchem.5b01361 Amine oxidase [flavin-containing] B 1
21382717 10.1016/j.bmc.2011.02.017 LNCaP 1
21227703 10.1016/j.bmc.2010.12.024 SH-SY5Y 1
21227703 10.1016/j.bmc.2010.12.024 HEK293 1
21227703 10.1016/j.bmc.2010.12.024 HeLa 1
21227703 10.1016/j.bmc.2010.12.024 Lysine-specific histone demethylase 1A 1
18640844 10.1016/j.bmc.2008.06.048 Unchecked 1
18640844 10.1016/j.bmc.2008.06.048 Amine oxidase [flavin-containing] B 1
18640844 10.1016/j.bmc.2008.06.048 Amine oxidase [flavin-containing] A 1
18324762 10.1021/jm701447v Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine