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Compound Detail

CHEMBL3906257

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NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3906257
Phase Preclinical
Structure Type MOL
InChI Key ALHBJBCQLJZYON-PFSRBDOWSA-N
6
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.40
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.84
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 C15H22N2
MW 230.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.43

Activity Summary

IC50 14 meas. best 9.85
Ki 4 meas. best 7.3
EC50 1 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 9.85 7.94 0.1 8
LSD1/CoREST complex
CHEMBL3137262
 IC50 9.22 9.22 0.6 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 EC50 9.02 9.02 0.9 1
MV4-11
CHEMBL613835
 IC50 7.52 7.52 30.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.3 7.04 50.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.29 5.305 510.0 2
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24500.0 1
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.36 4.36 43400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 0.14 nM 9.85 Inhibition of LSD1 (unknown origin) 33775841
LSD1/CoREST complex IC50 = 0.6 nM 9.22 Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... 28186755
Lysine-specific histone demethylase 1A EC50 = 0.95 nM 9.02 Inhibition of LSD1 in human MV-4-11 cells assessed as increase in CD86 mRNA expr... 29031059
Lysine-specific histone demethylase 1A IC50 = 1.6 nM 8.8 Inhibition of human recombinant LSD1 using H3K4me2 as peptide substrate incubate... 38043489
Lysine-specific histone demethylase 1A IC50 = 14.0 nM 7.85 Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 resid... 29031059
Lysine-specific histone demethylase 1A IC50 = 15.0 nM 7.82 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 20.0 nM 7.7 Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate ... 39196854
MV4-11 IC50 = 30.0 nM 7.52 Antiproliferative activity against human MV4-11 cells after 10 days by MTS assay 29031059
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 292.0 nM 6.54 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Amine oxidase [flavin-containing] A IC50 = 510.0 nM 6.29 Inhibition of MAO-A (unknown origin) 39196854
Lysine-specific histone demethylase 1A Ki = 550.0 nM 6.26 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Unchecked IC50 = 24500.0 nM 4.61 Inhibition of LSD2 (unknown origin) 39196854
Lysine-specific histone demethylase 2 IC50 = 43400.0 nM 4.36 Inhibition of KDM1B (unknown origin) 28186755
Amine oxidase [flavin-containing] A IC50 = 48300.0 nM 4.32 Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 min... 28186755

Literature References

PubMed DOI Target Context # Activities
29031059 10.1016/j.ejmech.2017.09.073 Lysine-specific histone demethylase 1A 4
28186755 10.1021/acs.jmedchem.6b01018 Lysine-specific histone demethylase 1A 3
28186755 10.1021/acs.jmedchem.6b01018 THP-1 3
29031059 10.1016/j.ejmech.2017.09.073 MV4-11 2
39196854 10.1021/acs.jmedchem.4c01250 CWR22R 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29031059 10.1016/j.ejmech.2017.09.073 RPMI-8226 2
29031059 10.1016/j.ejmech.2017.09.073 Amine oxidase [flavin-containing] A 1
29031059 10.1016/j.ejmech.2017.09.073 Lysine-specific histone demethylase 2 1
28186755 10.1021/acs.jmedchem.6b01018 Lysine-specific histone demethylase 2 1
29031059 10.1016/j.ejmech.2017.09.073 Amine oxidase [flavin-containing] B 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28186755 10.1021/acs.jmedchem.6b01018 Amine oxidase [flavin-containing] B 1
28186755 10.1021/acs.jmedchem.6b01018 Amine oxidase [flavin-containing] A 1
33775841 10.1016/j.bmcl.2021.127993 Lysine-specific histone demethylase 1A 1
33775841 10.1016/j.bmcl.2021.127993 Amine oxidase [flavin-containing] A 1
33775841 10.1016/j.bmcl.2021.127993 Amine oxidase [flavin-containing] B 1
39196854 10.1021/acs.jmedchem.4c01250 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine