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Compound Detail

CHEMBL3774747

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CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774747
Phase Preclinical
Structure Type MOL
InChI Key NLGUSOLKPNWPKR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.32
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.56
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 C20H19FN6O
MW 378.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.38 7.38 42.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.11 7.11 78.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 6.41 6.41 390.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.05 6.05 900.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.87 4.87 13400.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.86 4.86 13900.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.58 4.58 26300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1640.0 mL.min-1.kg-1 Mus musculus
F 2.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 42.0 nM 7.38 Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 5C IC50 = 78.0 nM 7.11 Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 4B IC50 = 390.0 nM 6.41 Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... 26741168
Lysine-specific demethylase 4A IC50 = 900.0 nM 6.05 Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... 26741168
Lysine-specific demethylase 2A IC50 = 13400.0 nM 4.87 Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) a... 26741168
Lysine-specific demethylase 3A IC50 = 13900.0 nM 4.86 Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as ... 26741168
Lysine-specific demethylase 6B IC50 = 26300.0 nM 4.58 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 ADMET 4
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 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
26741168 10.1021/acs.jmedchem.5b01635 Aldehyde oxidase 1
26741168 10.1021/acs.jmedchem.5b01635 Mus musculus 1
26741168 10.1021/acs.jmedchem.5b01635 Unchecked 1
31385704 10.1021/acs.jmedchem.9b00875 ADMET 1

Data from ChEMBL 36 via Core Engine