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Compound Detail

CHEMBL4585876

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CN(C)CCc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585876
Phase Preclinical
Structure Type MOL
InChI Key YSKANQRCYYKDSC-UHFFFAOYSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.03
ALogP
7
HBA
1
HBD
82.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O
MW 471.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 7.92
EC50 2 meas. best 5.72
Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 Ki 8.4 8.4 4.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 8.4 8.4 4.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.92 7.92 12.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.7 7.7 20.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.32 7.32 48.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.03 7.03 93.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.85 5.85 1420.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.72 5.72 1900.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.7 5.7 2020.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.46 5.46 3500.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.28 4.28 52410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4A Ki = 4.0 nM 8.4 Binding affinity to KDM4A (unknown origin) 31158747
Lysine-specific demethylase 5B Ki = 4.0 nM 8.4 Binding affinity to KDM5B (unknown origin) 31158747
Lysine-specific demethylase 5B IC50 = 12.0 nM 7.92 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B IC50 = 20.0 nM 7.7 Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... 31158747
Lysine-specific demethylase 5C IC50 = 48.0 nM 7.32 Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4A IC50 = 93.0 nM 7.03 Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... 31158747
Lysine-specific demethylase 2A IC50 = 1420.0 nM 5.85 Inhibition of KDM2A (unknown origin) by Alphascreen assay 31158747
Lysine-specific demethylase 5B EC50 = 1900.0 nM 5.72 Binding affinity to recombinant human N-terminal KDM5B (26 to 772 residues) fuse... 31158747
Lysine-specific demethylase 3A IC50 = 2020.0 nM 5.7 Inhibition of KDM3A (unknown origin) by Alphascreen assay 31158747
Lysine-specific demethylase 4B EC50 = 3500.0 nM 5.46 Binding affinity to recombinant human N-terminal KDM4B (1 to 348 residues) fused... 31158747
Lysine-specific demethylase 6B IC50 = 52410.0 nM 4.28 Inhibition of KDM6B (unknown origin) by Alphascreen assay 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 Lysine-specific demethylase 2A 1
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 3A 1
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 6B 1
31158747 10.1016/j.ejmech.2019.05.041 ADMET 1

Data from ChEMBL 36 via Core Engine