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Compound Detail

CHEMBL3775894

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O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775894
Phase Preclinical
Structure Type MOL
InChI Key RLRGPZGIQMEBLC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
4.23
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Cl2N6O
MW 469.38
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.35

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 2
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.77 7.77 17.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.29 7.29 51.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.1 7.1 80.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.62 5.62 2400.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.21 5.21 6100.0 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 5B IC50 = 14.0 nM 7.85 Inhibition of KDM5B (unknown origin) 30343192
Lysine-specific demethylase 4B IC50 = 17.0 nM 7.77 Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... 26741168
Lysine-specific demethylase 5C IC50 = 51.0 nM 7.29 Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 4A IC50 = 80.0 nM 7.1 Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... 26741168
Lysine-specific demethylase 2A IC50 = 2400.0 nM 5.62 Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) a... 26741168
Lysine-specific demethylase 3A IC50 = 6100.0 nM 5.21 Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as ... 26741168

Literature References

PubMed DOI Target Context # Activities
26741168 10.1021/acs.jmedchem.5b01635 No relevant target 3
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
30343192 10.1016/j.ejmech.2018.10.040 Lysine-specific demethylase 5B 1

Data from ChEMBL 36 via Core Engine