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Compound Detail

CHEMBL3785583

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CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785583
Phase Preclinical
Structure Type MOL
InChI Key KRXWJZIHQRIGSJ-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.64
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O
MW 324.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.27

Activity Summary

IC50 9 meas. best 8.33
EC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.33 8.33 4.7 3
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.85 7.83 14.0 3
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.18 7.18 65.5 2
Lysine-specific demethylase 5A
CHEMBL2424504
 EC50 6.75 6.75 180.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 EC50 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 EC50 6.47 6.47 340.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Mus musculus
CL 48.9 mL.min-1.kg-1 Mus musculus
CL 32.6 mL.min-1.kg-1 Rattus norvegicus
CL 1.9 mL.min-1.kg-1 Homo sapiens
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 26.0 mL.min-1.kg-1 Mus musculus
CL 1.5 mL.min-1.kg-1 Homo sapiens
Cmax 206000.0 nM Mus musculus
F 100.0 % Mus musculus
T1/2 1.3 hr Mus musculus
Vd 0.44 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 4.7 nM 8.33 Inhibition of KDM5B (unknown origin) 27406798
Lysine-specific demethylase 5B IC50 = 4.7 nM 8.33 Inhibition of KDM5B (unknown origin) 30343192
Lysine-specific demethylase 5B IC50 = 4.7 nM 8.33 Inhibition of KDM5B (unknown origin ) by HTMS analysis 34555614
Lysine-specific demethylase 5A IC50 = 14.0 nM 7.85 Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) express... 26710088
Lysine-specific demethylase 5A IC50 = 15.1 nM 7.82 Inhibition of KDM5A (unknown origin) 27406798
Lysine-specific demethylase 5A IC50 = 15.1 nM 7.82 Inhibition of KDM5A (unknown origin ) by HTMS analysis 34555614
Lysine-specific demethylase 5C IC50 = 65.5 nM 7.18 Inhibition of KDM5C (unknown origin) 27406798
Lysine-specific demethylase 5C IC50 = 65.5 nM 7.18 Inhibition of KDM5C (unknown origin ) by HTMS assay 34555614
Lysine-specific demethylase 5A EC50 = 180.0 nM 6.75 Inhibition of KDM5A in human PC9 cells assessed as reduction in demethylation of... 26710088
Lysine-specific demethylase 5B EC50 = 180.0 nM 6.75 Inhibition of KDM5B in human PC9 cells assessed as reduction in demethylation of... 26710088
Unchecked EC50 = 340.0 nM 6.47 Inhibition of KDM5 in human PC9 cells assessed as demethylation of H3K4Me3 27406798
Lysine-specific demethylase 4C IC50 = 1900.0 nM 5.72 Inhibition of KDM4C (unknown origin) 27406798

Literature References

PubMed DOI Target Context # Activities
27406798 10.1016/j.bmcl.2016.06.078 ADMET 15
27406798 10.1016/j.bmcl.2016.06.078 Unchecked 3
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5A 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5C 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5B 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 1
30343192 10.1016/j.ejmech.2018.10.040 Lysine-specific demethylase 5B 1
27406798 10.1016/j.bmcl.2016.06.078 Histone lysine demethylase PHF8 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 6A 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 5A 1
27406798 10.1016/j.bmcl.2016.06.078 No relevant target 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 5B 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 5C 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific histone demethylase 1A 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 2B 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 3B 1
27406798 10.1016/j.bmcl.2016.06.078 Lysine-specific demethylase 4C 1

Data from ChEMBL 36 via Core Engine