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Compound Detail

CHEMBL2381470

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381470
Phase Preclinical
Structure Type MOL
InChI Key RDXXSQUAUHLMLX-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.71
ALogP
9
HBA
1
HBD
81.9
PSA (Ų)
0.64
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 C20H19N3O4S2
MW 429.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 8.64
Ki 4 meas. best 7.28
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 IC50 8.64 8.64 2.3 1
Unchecked
CHEMBL612545
 Ki 7.28 6.59 52.0 4
Unchecked
CHEMBL612545
 IC50 6.62 6.1525 240.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum IC50 = 2.3 nM 8.64 Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ... 23586669
Unchecked Ki = 52.0 nM 7.28 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 150.0 nM 6.82 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked IC50 = 240.0 nM 6.62 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 490.0 nM 6.31 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked Ki = 740.0 nM 6.13 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked Ki = 740.0 nM 6.13 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 1030.0 nM 5.99 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
NON-PROTEIN TARGET EC50 = 1060.0 nM 5.97 Negative chronotropic activity in guinea pig right atrium assessed as decrease i... 23586669
Unchecked IC50 = 2050.0 nM 5.69 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 12
23586669 10.1021/jm301839q NON-PROTEIN TARGET 3
23586669 10.1021/jm301839q Ileum 2
23586669 10.1021/jm301839q Aorta 1

Data from ChEMBL 36 via Core Engine