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Compound Detail

CHEMBL2381582

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CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)ccc2OC)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381582
Phase Preclinical
Structure Type MOL
InChI Key OMPPRMBNNMMBOH-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
4.44
ALogP
10
HBA
1
HBD
100.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O6S
MW 511.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.98

Activity Summary

IC50 5 meas. best 7.34
Ki 4 meas. best 7.77
EC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.77 6.8375 17.0 4
Ileum
CHEMBL613680
 IC50 7.34 7.34 46.0 1
Unchecked
CHEMBL612545
 IC50 7.11 6.41 78.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.94 5.76 1160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Ileum IC50 = 46.0 nM 7.34 Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ... 23586669
Unchecked IC50 = 78.0 nM 7.11 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 170.0 nM 6.77 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked IC50 = 240.0 nM 6.62 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked Ki = 300.0 nM 6.52 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked Ki = 510.0 nM 6.29 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 860.0 nM 6.07 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
NON-PROTEIN TARGET EC50 = 1160.0 nM 5.94 Negative inotropic activity in guinea pig left atrium assessed as decrease in de... 23586669
Unchecked IC50 = 1430.0 nM 5.84 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
NON-PROTEIN TARGET EC50 = 2630.0 nM 5.58 Negative chronotropic activity in guinea pig right atrium assessed as decrease i... 23586669

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 12
30861492 10.1016/j.ejmech.2019.02.075 Voltage-gated L-type calcium channel 6
23586669 10.1021/jm301839q NON-PROTEIN TARGET 4
23586669 10.1021/jm301839q Ileum 2
23586669 10.1021/jm301839q Aorta 1

Data from ChEMBL 36 via Core Engine