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Compound Detail

CHEMBL271355

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)cc(OC)c2)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271355
Phase Preclinical
Structure Type MOL
InChI Key CZGWTRUXKJEIFR-UHFFFAOYSA-N
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
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 -0.93

Activity Summary

IC50 7 meas. best 8.84
Ki 5 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.84 6.7843 1.4 7
Unchecked
CHEMBL612545
 Ki 7.05 6.636 90.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.45 nM 8.84 Displacement of (+)-[5-methyl-3H]PN200-100 from L type calcium channel Cav1.2b i... 18303827
Unchecked IC50 = 55.0 nM 7.26 Activity at L type calcium channel in K+ depolarized guinea pig longitudinal smo... 18303827
Unchecked Ki = 90.0 nM 7.05 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 190.0 nM 6.72 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked IC50 = 250.0 nM 6.6 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 265.0 nM 6.58 Displacement of (+)-[5-methyl-3H]PN200-100 from L type calcium channel Cav1.2a i... 18303827
Unchecked Ki = 309.03 nM 6.51 Displacement of (+)-[5-methyl-3H]PN200-100 from L type calcium channel in guinea... 18303827
Unchecked Ki = 310.0 nM 6.51 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 410.0 nM 6.39 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked IC50 = 610.0 nM 6.21 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked IC50 = 840.0 nM 6.08 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 1210.0 nM 5.92 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 12
18303827 10.1021/jm070681+ Unchecked 9

Data from ChEMBL 36 via Core Engine