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Compound Detail

CHEMBL4434955

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Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434955
Phase Preclinical
Structure Type MOL
InChI Key OCNDXTPNHVAWBA-UHFFFAOYSA-N
Parent Compound CHEMBL4528500
Active Moiety CHEMBL4528500
4
Targets
8
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.42
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.68
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 C19H20ClNO4S3
MW 458.03
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.58 5.96 260.0 3
Unchecked
CHEMBL612545
 IC50 6.12 6.115 760.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.51 4.495 31000.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.17 4.17 68000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5058.84 ng.hr.mL-1 Mus musculus
AUC 5058.84 ng.hr.mL-1 Mus musculus
CL 106.0 mL.min-1.kg-1 Mus musculus
Cmax 9400.0 nM Mus musculus
Cmax 9400.0 nM Mus musculus
F 74.0 % Mus musculus
F 74.0 % Mus musculus
T1/2 0.4 hr Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 260.0 nM 6.58 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Unchecked IC50 = 760.0 nM 6.12 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Unchecked IC50 = 770.0 nM 6.11 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Lysyl oxidase homolog 2 IC50 = 2200.0 nM 5.66 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31070916
Lysyl oxidase homolog 2 IC50 = 2300.0 nM 5.64 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Amine oxidase [flavin-containing] A IC50 = 31000.0 nM 4.51 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 33000.0 nM 4.48 Inhibition of MAOA (unknown origin) using MAO substrate measured after 1 hr by l... 31070916
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 68000.0 nM 4.17 Inhibition of human ERG expressed in CHOK1 cells by Q-patch electrophysiology me... 31070916

Literature References

PubMed DOI Target Context # Activities
31070916 10.1021/acs.jmedchem.9b00335 ADMET 8
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 2
31070916 10.1021/acs.jmedchem.9b00335 Lysyl oxidase homolog 2 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [copper-containing] 3 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [flavin-containing] A 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [flavin-containing] B 1
31070916 10.1021/acs.jmedchem.9b00335 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine