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Compound Detail

CHEMBL4549625

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Cl.Cl.NCc1nc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549625
Phase Preclinical
Structure Type MOL
InChI Key YKVCYSNHFSETSL-UHFFFAOYSA-N
Parent Compound CHEMBL4596728
Active Moiety CHEMBL4596728
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.80
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.71
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 C17H16Cl2N2O4S2
MW 447.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 1600.0 nM 5.8 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine