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Compound Detail

CHEMBL3775899

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O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775899
Phase Preclinical
Structure Type MOL
InChI Key MIHKHZZRKYZHJU-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
3.65
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O
MW 448.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.85 7.85 14.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.64 7.64 23.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.3 7.3 50.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.9 6.9 126.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.32 5.32 4800.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.07 5.07 8600.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.31 4.31 48500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 14.0 nM 7.85 Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 5C IC50 = 23.0 nM 7.64 Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 4B IC50 = 50.0 nM 7.3 Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... 26741168
Lysine-specific demethylase 4A IC50 = 126.0 nM 6.9 Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... 26741168
Lysine-specific demethylase 3A IC50 = 4800.0 nM 5.32 Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as ... 26741168
Lysine-specific demethylase 2A IC50 = 8600.0 nM 5.07 Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) a... 26741168
Lysine-specific demethylase 6B IC50 = 48500.0 nM 4.31 Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) a... 26741168

Literature References

PubMed DOI Target Context # Activities
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5C 1
26741168 10.1021/acs.jmedchem.5b01635 ADMET 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 2A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 3A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine