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Compound Detail

CHEMBL3781751

IADADEMSTAT
🧪 Phase II
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🧪 Phase II
N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781751
Name IADADEMSTAT
Phase Phase II
Structure Type MOL
InChI Key ALHBJBCQLJZYON-ZQDZILKHSA-N

Known Names

Iadademstat ORY-1001 RG-6016
5
Targets
18
Activities
3
Assay Types
2
PK Parameters
20
Publications
3
Known Names
2
Indications

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
Chirality Single Enantiomer
USAN Stem -stat

Extended Properties

Molecular Formula C15H22N2
MW 230.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.43

Indications

Small Cell Lung Carcinoma Leukemia, Myeloid, Acute

Activity Summary

IC50 15 meas. best 9.42
Ki 2 meas. best 7.75
EC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukemia cell
CHEMBL614844
 EC50 10.0 10.0 0.1 1
LSD1/CoREST complex
CHEMBL3137262
 IC50 9.42 8.805 0.4 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 8.8 7.4278 1.6 9
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.75 7.525 18.0 2
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.89 4.625 12900.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.38 4.35 41300.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 77.0 % Mus musculus
T1/2 10.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukemia cell EC50 = 0.1 nM 10.0 Antitumor activity against human Leukemia cells assessed as reduction in cell gr... 38214982
LSD1/CoREST complex IC50 = 0.38 nM 9.42 Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... 28186757
Lysine-specific histone demethylase 1A IC50 = 1.6 nM 8.8 Inhibition of LSD1 (unknown origin) 36537915
LSD1/CoREST complex IC50 = 6.5 nM 8.19 Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... 26702542
Lysine-specific histone demethylase 1A IC50 = 15.0 nM 7.82 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 18.0 nM 7.75 Inhibition of LSD1 (unknown origin) 35820351
Lysine-specific histone demethylase 1A IC50 = 18.0 nM 7.75 Inhibition of human LSD1 35200034
Lysine-specific histone demethylase 1A IC50 = 18.0 nM 7.75 Inhibition of LSD1 (unknown origin) 38214982
Lysine-specific histone demethylase 1A IC50 = 18.0 nM 7.75 Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherich... 38214982
Lysine-specific histone demethylase 1A Ki = 18.0 nM 7.75 Inhibition of human recombinant LSD1 using H3K4me2 as substrate preincubated for... 34591474
Lysine-specific histone demethylase 1A IC50 = 21.0 nM 7.68 Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells usi... 39264726
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 IC50 = 101.0 nM 7.0 Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21 (DE3) us... 38214982
Lysine-specific histone demethylase 2 IC50 = 12900.0 nM 4.89 Inhibition of KDM1B (unknown origin) 28186757
Lysine-specific histone demethylase 1A IC50 = 28310.0 nM 4.55 Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by ... 37086699
Amine oxidase [flavin-containing] A IC50 = 41300.0 nM 4.38 Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 min... 28186757
Lysine-specific histone demethylase 2 IC50 = 43450.0 nM 4.36 Inhibition of KDM1B (unknown origin) 26702542
Amine oxidase [flavin-containing] A IC50 = 48380.0 nM 4.32 Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... 26702542

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26702542 10.1021/acs.jmedchem.5b01209 NON-PROTEIN TARGET 3
35200034 10.1021/acs.jmedchem.1c02156 Unchecked 3
38214982 10.1021/acs.jmedchem.3c02133 Lysine-specific histone demethylase 1A 3
28186757 10.1021/acs.jmedchem.6b01019 Lysine-specific histone demethylase 1A 3
28186757 10.1021/acs.jmedchem.6b01019 THP-1 3
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 1A 2
26702542 10.1021/acs.jmedchem.5b01209 THP-1 2
39264726 10.1021/acs.jmedchem.4c00972 Lysine-specific histone demethylase 1A 2
38214982 10.1021/acs.jmedchem.3c02133 ADMET 2
28186757 10.1021/acs.jmedchem.6b01019 Lysine-specific histone demethylase 2 1
29439916 10.1016/j.bmc.2018.01.031 PA-1 1
29439916 10.1016/j.bmc.2018.01.031 HCT-116 1
26702542 10.1021/acs.jmedchem.5b01209 LSD1/CoREST complex 1
28186757 10.1021/acs.jmedchem.6b01019 Amine oxidase [flavin-containing] A 1
28186757 10.1021/acs.jmedchem.6b01019 LSD1/CoREST complex 1
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 2 1
26702542 10.1021/acs.jmedchem.5b01209 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine