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Compound Detail

CHEMBL4449500

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O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449500
Phase Preclinical
Structure Type MOL
InChI Key AVFIHINZEZRGBL-UHFFFAOYSA-N
7
Targets
48
Activities
3
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.03
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O
MW 426.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 40 meas. best 8.3
EC50 4 meas. best 5.89
Ki 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 8.4 8.4 4.0 2
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 8.3 7.2042 5.0 12
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.3 7.4092 5.0 12
Lysine-specific demethylase 5B
CHEMBL3774295
 Ki 8.15 8.15 7.0 2
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.82 6.8858 15.0 12
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.91 6.91 123.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 EC50 5.89 5.89 1300.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 5.4 5.135 4000.0 2
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.35 5.35 4500.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 5.33 5.33 4700.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.24 5.24 5780.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.04 4.04 90220.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.5 mL.min-1.g-1 Mus musculus
CL 19.8 mL.min-1.g-1 Rattus norvegicus
CL 24.7 mL.min-1.g-1 Homo sapiens

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 4A Ki = 4.0 nM 8.4 Binding affinity towards KDM4A (unknown origin) 35838529
Lysine-specific demethylase 4B IC50 = 5.0 nM 8.3 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B IC50 = 5.0 nM 8.3 Inhibition of full length human KDM5B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B IC50 = 7.0 nM 8.15 Inhibition of full length human KDM5B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B Ki = 7.0 nM 8.15 Binding affinity to KDM5B (unknown origin) 31158747
Lysine-specific demethylase 5B Ki = 7.0 nM 8.15 Binding affinity towards KDM5B (unknown origin) 35838529
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 5B IC50 = 9.0 nM 8.05 Inhibition of full length human KDM5B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B IC50 = 11.0 nM 7.96 Inhibition of full length human KDM5B assessed as decrease in demethylation of s... 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 = 15.0 nM 7.82 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 5B IC50 = 16.0 nM 7.8 Inhibition of full length human KDM5B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 4A IC50 = 22.0 nM 7.66 Inhibition of full length human KDM4A A482E mutant assessed as decrease in demet... 31158747
Lysine-specific demethylase 4B IC50 = 22.0 nM 7.66 Inhibition of full length human KDM4B assessed as decrease in demethylation of s... 31158747
Lysine-specific demethylase 5B IC50 = 23.0 nM 7.64 Inhibition of full length human KDM5B 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 5B IC50 = 38.0 nM 7.42 Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... 31158747
Lysine-specific demethylase 5B IC50 = 39.0 nM 7.41 Inhibition of full length human KDM5B 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 5B 18
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4A 17
31158747 10.1016/j.ejmech.2019.05.041 Lysine-specific demethylase 4B 14
31158747 10.1016/j.ejmech.2019.05.041 ADMET 7
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 No relevant target 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4A 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 5B 1
35838529 10.1021/acs.jmedchem.2c00680 ADMET 1

Data from ChEMBL 36 via Core Engine