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Compound Detail

CHEMBL4447515

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O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(F)c5)CC4)cn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447515
Phase Preclinical
Structure Type MOL
InChI Key FJLXFYHDLHZPQK-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.07
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.54
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 C23H23FN6O
MW 418.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 7.54
EC50 2 meas. best 5.7
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 Ki 8.52 8.52 3.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 8.4 8.4 4.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.54 7.54 29.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.5 7.5 32.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.08 7.08 84.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.02 7.02 96.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.7 5.7 2000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.54 5.54 2900.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.33 5.33 4680.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.19 5.19 6420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B Ki = 3.0 nM 8.52 Binding affinity to KDM5B (unknown origin) 31158747
Lysine-specific demethylase 4A Ki = 4.0 nM 8.4 Binding affinity to KDM4A (unknown origin) 31158747
Lysine-specific demethylase 5B IC50 = 29.0 nM 7.54 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B IC50 = 32.0 nM 7.5 Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... 31158747
Lysine-specific demethylase 4A IC50 = 84.0 nM 7.08 Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... 31158747
Lysine-specific demethylase 5C IC50 = 96.0 nM 7.02 Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B EC50 = 2000.0 nM 5.7 Binding affinity to recombinant human N-terminal KDM4B (1 to 348 residues) fused... 31158747
Lysine-specific demethylase 5B EC50 = 2900.0 nM 5.54 Binding affinity to recombinant human N-terminal KDM5B (26 to 772 residues) fuse... 31158747
Lysine-specific demethylase 2A IC50 = 4680.0 nM 5.33 Inhibition of KDM2A (unknown origin) by Alphascreen assay 31158747
Lysine-specific demethylase 3A IC50 = 6420.0 nM 5.19 Inhibition of KDM3A (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