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Compound Detail

CHEMBL313833

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NC1CC1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313833
Phase Preclinical
Structure Type MOL
InChI Key AELCINSCMGFISI-UHFFFAOYSA-N
5
Targets
15
Activities
2
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 14 meas. best 6.06
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.06 5.5833 870.0 3
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.92 4.864 1200.0 5
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.68 5.3167 2111.0 3
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.3 5.3 5000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 870.0 nM 6.06 Inhibition of MAO-B (unknown origin) 37989059
Lysine-specific histone demethylase 1A IC50 = 1200.0 nM 5.92 Inhibition of LSD1 (unknown origin) 37989059
Amine oxidase [flavin-containing] A IC50 = 2111.0 nM 5.68 Inhibition of MAO-A (unknown origin) 37989059
Amine oxidase [flavin-containing] B IC50 = 2950.0 nM 5.53 Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-G... 28987602
Amine oxidase [flavin-containing] A IC50 = 4720.0 nM 5.33 Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-G... 28987602
Cytochrome P450 2C19 IC50 = 5000.0 nM 5.3 Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome ... -
Cytochrome P450 2B6 IC50 = 6900.0 nM 5.16 Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome ... -
Amine oxidase [flavin-containing] B IC50 = 7000.0 nM 5.16 Inhibition of human recombinant MAO-B expressed in baculovirus infected insect c... 29031059
Amine oxidase [flavin-containing] A IC50 = 11500.0 nM 4.94 Inhibition of human recombinant MAO-A expressed in baculovirus infected insect c... 29031059
Lysine-specific histone demethylase 1A IC50 = 22300.0 nM 4.65 Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 resid... 29031059
Lysine-specific histone demethylase 1A IC50 = 24800.0 nM 4.61 Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincuba... 36262394
Lysine-specific histone demethylase 1A IC50 = 24700.0 nM 4.61 Inhibition of human recombinant LSD1 using H3K4me2 peptide substrate preincubate... 38340642
Lysine-specific histone demethylase 1A IC50 = 29310.0 nM 4.53 Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) express... 28987602

Literature References

PubMed DOI Target Context # Activities
38340642 10.1016/j.bmc.2024.117632 Unchecked 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
36262394 10.1021/acsmedchemlett.2c00126 ADMET 2
36262394 10.1021/acsmedchemlett.2c00126 NCI-H526 1
37989059 10.1016/j.ejmech.2023.115938 Amine oxidase [flavin-containing] B 1
38340642 10.1016/j.bmc.2024.117632 PrEC 1
38340642 10.1016/j.bmc.2024.117632 LN-18 1
38340642 10.1016/j.bmc.2024.117632 PC-3 1
38340642 10.1016/j.bmc.2024.117632 HL-60 1
38340642 10.1016/j.bmc.2024.117632 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
36262394 10.1021/acsmedchemlett.2c00126 HMEC 1
28987602 10.1016/j.ejmech.2017.09.038 Lysine-specific histone demethylase 1A 1
36262394 10.1021/acsmedchemlett.2c00126 MDA-MB-231 1
36262394 10.1021/acsmedchemlett.2c00126 Lysine-specific histone demethylase 1A 1
29031059 10.1016/j.ejmech.2017.09.073 Lysine-specific histone demethylase 2 1
29031059 10.1016/j.ejmech.2017.09.073 Lysine-specific histone demethylase 1A 1
29031059 10.1016/j.ejmech.2017.09.073 Amine oxidase [flavin-containing] A 1
29031059 10.1016/j.ejmech.2017.09.073 Amine oxidase [flavin-containing] B 1
28987602 10.1016/j.ejmech.2017.09.038 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine