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Compound Detail

CHEMBL4573390

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CC1(c2cccc(Cl)c2)CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573390
Phase Preclinical
Structure Type MOL
InChI Key BPCMQRINPLMHHT-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
3.75
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
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 -1.18

Activity Summary

EC50 4 meas. best 5.96
IC50 3 meas. best 7.85
Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 Ki 8.7 8.7 2.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 8.3 8.3 5.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.85 7.85 14.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.54 7.54 29.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.97 6.97 107.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.96 5.32 1100.0 2
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.77 5.77 1700.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B Ki = 2.0 nM 8.7 Binding affinity to KDM5B (unknown origin) 31158747
Lysine-specific demethylase 4A Ki = 5.0 nM 8.3 Binding affinity to KDM4A (unknown origin) 31158747
Lysine-specific demethylase 5B IC50 = 14.0 nM 7.85 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B IC50 = 29.0 nM 7.54 Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... 31158747
Lysine-specific demethylase 4A IC50 = 107.0 nM 6.97 Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... 31158747
Lysine-specific demethylase 5B EC50 = 1100.0 nM 5.96 Binding affinity to recombinant human N-terminal KDM5B (26 to 772 residues) fuse... 31158747
Lysine-specific demethylase 4B EC50 = 1700.0 nM 5.77 Binding affinity to recombinant human N-terminal KDM4B (1 to 348 residues) fused... 31158747
Lysine-specific demethylase 4A EC50 = 5900.0 nM 5.23 Inhibition of FLAG tagged full length wild type human KDM4A transfected in HeLa ... 31158747
Lysine-specific demethylase 5B EC50 = 20800.0 nM 4.68 Inhibition of full length human wild type KDM5B transfected in HeLa cells assess... 31158747

Literature References

PubMed DOI Target Context # Activities
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 5B 4
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4A 3
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4B 2
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 5C 1
31158747 10.1016/j.ejmech.2019.05.041 ADMET 1

Data from ChEMBL 36 via Core Engine