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Compound Detail

CHEMBL33083

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CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33083
Phase Preclinical
Structure Type MOL
InChI Key VTGMQPSNHKUDSJ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.97
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO2S
MW 333.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 8.22
Ki 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 8.22 8.22 6.0 1
Translocator protein
CHEMBL4552
 Ki 8.12 8.12 7.6 1
Translocator protein
CHEMBL4552
 IC50 7.71 7.7025 19.5 4
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 6.0 nM 8.22 Ability to inhibit [3H]nitrendipine binding to the calcium channel receptor(CCR)... 8709127
Translocator protein Ki = 7.6 nM 8.12 Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat ... 8784441
Translocator protein IC50 = 19.5 nM 7.71 Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... 7990110
Translocator protein IC50 = 20.0 nM 7.7 Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine recepto... 8784441
Translocator protein IC50 = 20.0 nM 7.7 Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine recep... 8709127
Translocator protein IC50 = 20.0 nM 7.7 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 220.0 nM 6.66 Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel recept... 8709127

Literature References

PubMed DOI Target Context # Activities
8784441 10.1021/jm960251b Translocator protein 2
8709127 10.1021/jm960162z Voltage-gated L-type calcium channel 1
8709127 10.1021/jm960162z Translocator protein 1
8709127 10.1021/jm960162z Voltage-dependent L-type calcium channel subunit alpha-1C 1
8182701 10.1021/jm00036a007 Translocator protein 1
7990110 10.1021/jm00050a007 Translocator protein 1
21319802 10.1021/jm101438u Adenosine kinase 1

Data from ChEMBL 36 via Core Engine