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Compound Detail

CHEMBL4552362

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Cl.Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552362
Phase Preclinical
Structure Type MOL
InChI Key QTVQNNGGQBLQTL-UHFFFAOYSA-N
Parent Compound CHEMBL4595851
Active Moiety CHEMBL4595851
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
1.24
ALogP
9
HBA
1
HBD
125.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19Cl3N4O4S3
MW 521.90
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 89.0 nM 7.05 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine