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Compound Detail

CHEMBL412260

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CCCc1cn2c(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)c(-c3c(OC)ccc(OC)c3[N+](=O)[O-])nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412260
Phase Preclinical
Structure Type MOL
InChI Key CISWBNPNFQLTBK-UHFFFAOYSA-N
1
Targets
8
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

570.6
MW (Da)
4.52
ALogP
12
HBA
1
HBD
143.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O8S
MW 570.62
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 8.36
Ki 3 meas. best 8.8
EC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.8 7.46 1.6 3
Unchecked
CHEMBL612545
 IC50 8.36 6.48 4.4 4
Unchecked
CHEMBL612545
 EC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked IC50 = 4.4 nM 8.36 Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ... 23586669
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked EC50 = 39.0 nM 7.41 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827
Unchecked IC50 = 65.0 nM 7.19 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 1160.0 nM 5.94 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 3320.0 nM 5.48 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 12810.0 nM 4.89 Activity at L type calcium channel in K+ depolarized guinea pig longitudinal smo... 18303827

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 9
18303827 10.1021/jm070681+ Unchecked 6

Data from ChEMBL 36 via Core Engine