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Compound Detail

CHEMBL4280142

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O=C(O)c1ccnc(-c2cn(CCNCC3CCC(F)(F)CC3)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280142
Phase Preclinical
Structure Type MOL
InChI Key LINOVANVVSYFAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.06
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22F2N4O2
MW 364.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A/5B
CHEMBL4296073
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A/5B IC50 = 1000.0 nM 6.0 Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3... -

Data from ChEMBL 36 via Core Engine