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Compound Detail

CHEMBL4584859

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Cl.Cl.Cl.Cn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584859
Phase Preclinical
Structure Type MOL
InChI Key VTVQUKPECRITMQ-UHFFFAOYSA-N
Parent Compound CHEMBL4442153
Active Moiety CHEMBL4442153
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.85
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16Cl3F3N4O2S2
MW 511.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 310.0 nM 6.51 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine