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Compound Detail

CHEMBL4438830

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CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438830
Phase Preclinical
Structure Type MOL
InChI Key VQBICUVJQVNKBH-UHFFFAOYSA-N
4
Targets
32
Activities
3
Assay Types
0
PK Parameters
5
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 -1.06

Activity Summary

IC50 26 meas. best 8.4
EC50 4 meas. best 5.85
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 8.7 8.7 2.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 8.4 7.3942 4.0 12
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.22 8.22 6.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.89 6.8883 13.0 12
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.85 7.85 14.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.85 5.635 1400.0 2
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.52 5.52 3000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 4.52 4.52 30300.0 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 = 2.0 nM 8.7 Binding affinity to KDM4A (unknown origin) 31158747
Lysine-specific demethylase 4B IC50 = 4.0 nM 8.4 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4B IC50 = 6.0 nM 8.22 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B IC50 = 6.0 nM 8.22 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4B IC50 = 8.0 nM 8.1 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4B IC50 = 8.0 nM 8.1 Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... 31158747
Lysine-specific demethylase 4B IC50 = 12.0 nM 7.92 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4A IC50 = 13.0 nM 7.89 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 5C IC50 = 14.0 nM 7.85 Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 4A IC50 = 17.0 nM 7.77 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4B IC50 = 21.0 nM 7.68 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4A IC50 = 25.0 nM 7.6 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4B IC50 = 36.0 nM 7.44 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4A IC50 = 38.0 nM 7.42 Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... 31158747
Lysine-specific demethylase 4A IC50 = 39.0 nM 7.41 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4A IC50 = 60.0 nM 7.22 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4B IC50 = 62.0 nM 7.21 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4A IC50 = 108.0 nM 6.97 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4B IC50 = 138.0 nM 6.86 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747

Literature References

PubMed DOI Target Context # Activities
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4A 15
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4B 14
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 5B 4
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