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Compound Detail

CHEMBL4536443

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CCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536443
Phase Preclinical
Structure Type MOL
InChI Key HJWSLDFYCQJXLZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
4.70
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O
MW 405.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 8.23 8.23 5.8 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.64 7.64 22.7 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.29 7.29 51.1 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5C IC50 = 5.84 nM 8.23 Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 resi... 30745098
Lysine-specific demethylase 5A IC50 = 22.7 nM 7.64 Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed ... 30745098
Lysine-specific demethylase 5B IC50 = 51.1 nM 7.29 Inhibition of human N-terminal FLAG/His-tagged KDM5B (2 to 751 residues) express... 30745098
Lysine-specific demethylase 4A IC50 = 25000.0 nM 4.6 Inhibition of human N-terminal His-tagged KDM4A (1 to 350 residues) expressed in... 30745098

Literature References

PubMed DOI Target Context # Activities
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5A 5
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 2A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 4A 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 3A 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