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Compound Detail

CHEMBL4083572

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Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083572
Phase Preclinical
Structure Type MOL
InChI Key LNMSTPSCCSYARO-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.27
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O
MW 378.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.00

Activity Summary

IC50 7 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 9.47 7.02 0.3 6
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.88 4.88 13300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 99.9 mL.min-1.kg-1 Mus musculus
CL 7.0 mL.min-1.kg-1 Homo sapiens
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
CL 69.0 mL.min-1.kg-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Homo sapiens
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
CL 66.0 mL.min-1.kg-1 Mus musculus
F 94.0 % Mus musculus
T1/2 0.3 hr Mus musculus
Vd 2.1 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 0.34 nM 9.47 KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. ... -
Lysine-specific demethylase 5A IC50 = 160.0 nM 6.8 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 5A IC50 = 260.0 nM 6.58 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 5A IC50 = 260.0 nM 6.58 Inhibition of KDM5A (unknown origin ) by Alphascreen assay 34555614
Lysine-specific demethylase 5A IC50 = 260.0 nM 6.58 Inhibition of KDM5A (unknown origin ) demethylase activity 34555614
Lysine-specific demethylase 5A IC50 = 770.0 nM 6.11 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 4C IC50 = 13300.0 nM 4.88 Inhibition of recombinant human N-terminal FLAG-tagged KDM4C expressed in baculo... 28512031

Literature References

PubMed DOI Target Context # Activities
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 5A 6
28512031 10.1016/j.bmcl.2017.05.016 Mus musculus 4
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 4C 3
28512031 10.1016/j.bmcl.2017.05.016 Plasma 3
28512031 10.1016/j.bmcl.2017.05.016 Liver 3
28512031 10.1016/j.bmcl.2017.05.016 ADMET 3
28512031 10.1016/j.bmcl.2017.05.016 No relevant target 2
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 2
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific histone demethylase 1A 1
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 2B 1
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 3B 1
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 6A 1
28512031 10.1016/j.bmcl.2017.05.016 Histone lysine demethylase PHF8 1
34555614 10.1016/j.ejmech.2021.113855 PC-9 1

Data from ChEMBL 36 via Core Engine