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Compound Detail

CHEMBL3775162

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O=C(Cc1cccc(Br)c1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775162
Phase Preclinical
Structure Type MOL
InChI Key YFHFMKPDDDYUFN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.2
MW (Da)
4.10
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15BrN2O4
MW 427.25
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.77 6.12 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 170.0 nM 6.77 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 3400.0 nM 5.47 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912

Literature References

PubMed DOI Target Context # Activities
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 4C 2

Data from ChEMBL 36 via Core Engine