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Compound Detail

CHEMBL4542928

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CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542928
Phase Preclinical
Structure Type MOL
InChI Key MZLRXFKOAWCNNY-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.74
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O
MW 419.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.87 8.87 1.3 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 8.36 8.36 4.4 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 8.21 8.21 6.2 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 1.34 nM 8.87 Inhibition of human N-terminal FLAG/His-tagged KDM5B (2 to 751 residues) express... 30745098
Lysine-specific demethylase 5A IC50 = 4.37 nM 8.36 Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed ... 30745098
Lysine-specific demethylase 5C IC50 = 6.24 nM 8.21 Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 resi... 30745098
Lysine-specific demethylase 3A IC50 = 50000.0 nM 4.3 Inhibition of human N-terminal FLAG-tagged KDM3A (2 to 1321 residues) expressed ... 30745098

Literature References

PubMed DOI Target Context # Activities
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 2A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 3A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 6B 3
30745098 10.1016/j.bmc.2019.02.006 Histone lysine demethylase PHF8 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 4A 2
30745098 10.1016/j.bmc.2019.02.006 Unchecked 2
30745098 10.1016/j.bmc.2019.02.006 A549 2
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5B 1
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5C 1
30745098 10.1016/j.bmc.2019.02.006 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine