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Compound Detail

CHEMBL277363

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COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277363
Phase Preclinical
Structure Type MOL
InChI Key TYMAXGQYKWRKGX-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.74
ALogP
4
HBA
0
HBD
17.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2OS
MW 350.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

IC50 5 meas. best 9.38
Ki 4 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 9.8 9.7733 0.2 3
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 9.38 9.38 0.4 3
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4132
 IC50 9.37 9.37 0.4 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 IC50 7.77 7.77 17.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel Ki = 0.16 nM 9.8 Calcium antagonistic activity by measuring [3H]nitrendipine displacement at calc... 7473567
Voltage-gated L-type calcium channel Ki = 0.16 nM 9.8 Displacement of [3H]nitrendipine from calcium channel receptor -
Voltage-gated L-type calcium channel Ki = 0.19 nM 9.72 Inhibition of [3H]nitrendipine binding to L-type calcium channel receptor(CCR) i... 8709127
Voltage-gated L-type calcium channel IC50 = 0.42 nM 9.38 Ability to inhibit [3H]nitrendipine binding to the calcium channel receptor(CCR)... 8709127
Voltage-gated L-type calcium channel IC50 = 0.42 nM 9.38 Inhibition of [3H]nitrendipine binding at L-type [Ca2+] channel in rat cortex ho... 7473567
Voltage-gated L-type calcium channel IC50 = 0.42 nM 9.38 Displacement of [3H]nitrendipine from calcium channel receptor -
Voltage-dependent L-type calcium channel subunit alpha-1D IC50 = 0.4266 nM 9.37 Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex ho... 9016337
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 17.0 nM 7.77 Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel recept... 8709127
Voltage-dependent L-type calcium channel subunit alpha-1C Ki = 53.0 nM 7.28 Calcium antagonistic activity by measuring [3H]nitrendipine displacement from ra... 7473567

Literature References

PubMed DOI Target Context # Activities
8709127 10.1021/jm960162z Cavia porcellus 4
7473567 10.1021/jm00022a005 Cavia porcellus 4
8709127 10.1021/jm960162z Voltage-gated L-type calcium channel 2
7473567 10.1021/jm00022a005 Voltage-gated L-type calcium channel 2
- 10.1016/S0960-894X(00)80212-7 Voltage-gated L-type calcium channel 2
- 10.1016/S0960-894X(00)80212-7 Mus musculus 2
8709127 10.1021/jm960162z Translocator protein 1
8709127 10.1021/jm960162z Voltage-dependent L-type calcium channel subunit alpha-1C 1
7473567 10.1021/jm00022a005 Voltage-dependent L-type calcium channel subunit alpha-1C 1
9016337 10.1021/jm9605647 Voltage-dependent L-type calcium channel subunit alpha-1D 1

Data from ChEMBL 36 via Core Engine