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Compound Detail

CHEMBL271356

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccc(OC)c(OC)c2)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271356
Phase Preclinical
Structure Type MOL
InChI Key VXQLUOZRDYRCSM-UHFFFAOYSA-N
1
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
3.66
ALogP
10
HBA
1
HBD
100.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O6S
MW 483.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.96

Activity Summary

IC50 5 meas. best 7.34
Ki 4 meas. best 7.8
EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.8 7.3125 16.0 4
Unchecked
CHEMBL612545
 IC50 7.34 6.754 46.0 5
Unchecked
CHEMBL612545
 EC50 5.58 5.58 2640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked IC50 = 46.0 nM 7.34 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 62.0 nM 7.21 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked Ki = 140.0 nM 6.85 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 350.0 nM 6.46 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked IC50 = 390.0 nM 6.41 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 450.0 nM 6.35 Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... 21568323
Unchecked EC50 = 2640.0 nM 5.58 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 12
18303827 10.1021/jm070681+ Unchecked 5
21568323 10.1021/jm200199r Cystic fibrosis transmembrane conductance regulator 2
21568323 10.1021/jm200199r Unchecked 2

Data from ChEMBL 36 via Core Engine