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Compound Detail

CHEMBL212643

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O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H]1c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212643
Phase Preclinical
Structure Type MOL
InChI Key WMCBPITWUUHVJB-CYBMUJFWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

327.9
MW (Da)
3.93
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClNO2S2
MW 327.86
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.26

Activity Summary

EC50 4 meas. best 6.64
IC50 4 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.64 6.64 230.0 1
Cavia porcellus
CHEMBL369
 EC50 6.51 6.1 310.0 3
Ileum
CHEMBL613680
 IC50 5.97 5.97 1070.0 1
Cavia porcellus
CHEMBL369
 IC50 5.25 5.17 5620.0 2
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 4.57 4.57 27100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 230.0 nM 6.64 Negative inotropic activity in guinea pig left atrium assessed as decrease in at... 19831392
Cavia porcellus EC50 = 310.0 nM 6.51 Negative inotropic activity in guinea pig left atrium 16913709
Ileum IC50 = 1070.0 nM 5.97 Muscle relaxant activity in 80 mM K+-depolarized guinea pig ileum longitudinal s... 19831392
Cavia porcellus EC50 = 1180.0 nM 5.93 Antagonist activity against calcium channel assessed as inhibition of calcium-in... 16913709
Cavia porcellus EC50 = 1380.0 nM 5.86 Negative inotropic activity in guinea pig left ventricular papillary muscle 16913709
Cavia porcellus IC50 = 5620.0 nM 5.25 Vasorelaxant activity assessed as inhibition of calcium-induced contraction of p... 16913709
Cavia porcellus IC50 = 8210.0 nM 5.09 Antagonist activity against calcium channel assessed as inhibition of carbachol-... 16913709
Voltage-gated L-type calcium channel IC50 = 27100.0 nM 4.57 Blockade of L-type calcium channel in Wistar rat cardiomyocytes assessed as inhi... 19831392

Literature References

PubMed DOI Target Context # Activities
16913709 10.1021/jm0604373 Cavia porcellus 14
19831392 10.1021/jm9008696 NON-PROTEIN TARGET 3
19831392 10.1021/jm9008696 Voltage-gated L-type calcium channel 2
19831392 10.1021/jm9008696 Ileum 2
16913709 10.1021/jm0604373 Voltage-dependent L-type calcium channel subunit alpha-1C 1
19831392 10.1021/jm9008696 Aorta 1

Data from ChEMBL 36 via Core Engine