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Compound Detail

CHEMBL4567766

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O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567766
Phase Preclinical
Structure Type MOL
InChI Key OKSIGHDJUXBCLG-UHFFFAOYSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.99
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N7O
MW 477.57
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.22

Activity Summary

EC50 4 meas. best 5.96
IC50 4 meas. best 7.77
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 Ki 9.0 9.0 1.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 8.52 8.52 3.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.77 7.77 17.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.57 7.57 27.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.25 7.25 56.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.23 7.23 59.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.96 5.27 1100.0 2
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.85 5.85 1400.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B Ki = 1.0 nM 9.0 Binding affinity to KDM5B (unknown origin) 31158747
Lysine-specific demethylase 4A Ki = 3.0 nM 8.52 Binding affinity to KDM4A (unknown origin) 31158747
Lysine-specific demethylase 5B IC50 = 17.0 nM 7.77 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B IC50 = 27.0 nM 7.57 Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... 31158747
Lysine-specific demethylase 4A IC50 = 56.0 nM 7.25 Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... 31158747
Lysine-specific demethylase 5C IC50 = 59.0 nM 7.23 Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... 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 = 1400.0 nM 5.85 Binding affinity to recombinant human N-terminal KDM4B (1 to 348 residues) fused... 31158747
Lysine-specific demethylase 4A EC50 = 10400.0 nM 4.98 Inhibition of FLAG tagged full length wild type human KDM4A transfected in HeLa ... 31158747
Lysine-specific demethylase 5B EC50 = 26000.0 nM 4.58 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