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Compound Detail

CHEMBL3769511

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CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769511
Phase Preclinical
Structure Type MOL
InChI Key PLQDLMAFBDRQSK-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.63
ALogP
5
HBA
1
HBD
80.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O2
MW 282.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.59

Activity Summary

IC50 8 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.9 5.6 125.9 2
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.4 6.4 398.1 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 6.2 6.2 631.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.7 1000.0 3
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5C IC50 = 125.89 nM 6.9 Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in S... 26771203
Lysine-specific demethylase 4E IC50 = 398.11 nM 6.4 Inhibition of KDM4E (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4D IC50 = 630.96 nM 6.2 Inhibition of KDM4D (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4C IC50 = 1000.0 nM 6.0 Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL... 26771203
Lysine-specific demethylase 4A IC50 = 1584.89 nM 5.8 Inhibition of KDM4A (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4C IC50 = 2000.0 nM 5.7 Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS ... 26771203
Lysine-specific demethylase 4C IC50 = 3981.07 nM 5.4 Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS ... 26771203
Lysine-specific demethylase 5C IC50 = 50118.72 nM 4.3 Inhibition of human KDM5C transfected in U2OS cells assessed as inhibition of H3... 26771203

Literature References

PubMed DOI Target Context # Activities
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4C 3
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 5C 2
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4A 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4D 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4E 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 6B 1
26771203 10.1021/acs.jmedchem.5b01538 Prolyl hydroxylase EGLN3 1
26771203 10.1021/acs.jmedchem.5b01538 No relevant target 1

Data from ChEMBL 36 via Core Engine