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Compound Detail

CHEMBL4564074

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CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564074
Phase Preclinical
Structure Type MOL
InChI Key MRABWNRNUTUZGB-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
3.66
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.76
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 C18H18N2O2S2
MW 358.49
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.17

Activity Summary

IC50 10 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.19 6.9333 65.0 3
Unchecked
CHEMBL612545
 IC50 7.19 6.175 65.0 2
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 5.44 5.44 3600.0 1
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 5.17 5.17 6780.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.54 4.54 29200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.44 4.44 36000.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.33 4.33 46200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3574.15 ng.hr.mL-1 Mus musculus
Cmax 10160.0 nM Mus musculus
F - % Mus musculus
T1/2 0.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 65.0 nM 7.19 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 65.0 nM 7.19 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 65.0 nM 7.19 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 380.0 nM 6.42 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Amine oxidase [copper-containing] 3 IC50 = 3600.0 nM 5.44 Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA... 31430136
Lysyl oxidase homolog 3 IC50 = 6780.0 nM 5.17 Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ... 31430136
Unchecked IC50 = 6910.0 nM 5.16 Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p... 31430136
Amine oxidase [flavin-containing] A IC50 = 29200.0 nM 4.54 Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insec... 31430136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 36000.0 nM 4.44 Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ... 31430136
Amine oxidase [flavin-containing] B IC50 = 46200.0 nM 4.33 Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... 31430136

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 ADMET 7
31430136 10.1021/acs.jmedchem.9b01112 Unchecked 2
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 1
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 3 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] A 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] B 1
31430136 10.1021/acs.jmedchem.9b01112 D-amino-acid oxidase 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [copper-containing] 3 1
31430136 10.1021/acs.jmedchem.9b01112 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine