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Compound Detail

CHEMBL3769724

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O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769724
Phase Preclinical
Structure Type MOL
InChI Key ARDXICZNEUJDDE-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.42
ALogP
6
HBA
1
HBD
85.7
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 C15H15N5O2
MW 297.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

IC50 9 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.9 5.9333 125.9 3
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.4 6.4 398.1 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 6.3 6.3 501.2 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.2 5.8667 631.0 3
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.1 6.1 794.3 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 = 501.19 nM 6.3 Inhibition of KDM4D (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4C IC50 = 630.96 nM 6.2 Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL... 26771203
Lysine-specific demethylase 4A IC50 = 794.33 nM 6.1 Inhibition of KDM4A (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4C IC50 = 1995.26 nM 5.7 Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS ... 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 5C IC50 = 2500.0 nM 5.6 Inhibition of human KDM5C transfected in U2OS cells assessed as inhibition of H3... 26771203
Lysine-specific demethylase 5C IC50 = 5011.87 nM 5.3 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 3
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