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Compound Detail

CHEMBL411235

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccc(OC)c2)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411235
Phase Preclinical
Structure Type MOL
InChI Key FSIQXUICPOXCJV-UHFFFAOYSA-N
1
Targets
9
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.65
ALogP
9
HBA
1
HBD
91.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O5S
MW 453.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 4 meas. best 7.08
Ki 3 meas. best 7.05
EC50 1 meas. best 5.72
Kd 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.08 6.4925 83.0 4
Unchecked
CHEMBL612545
 Ki 7.05 6.7767 90.0 3
Unchecked
CHEMBL612545
 EC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 Kd 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 83.0 nM 7.08 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 = 160.0 nM 6.8 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 290.0 nM 6.54 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked Ki = 330.0 nM 6.48 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked IC50 = 450.0 nM 6.35 Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig... 23586669
Unchecked IC50 = 990.0 nM 6.0 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked EC50 = 1900.0 nM 5.72 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827
Unchecked Kd = 34200.0 nM 4.47 Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... 21568323

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q Unchecked 10
18303827 10.1021/jm070681+ Unchecked 7
30861492 10.1016/j.ejmech.2019.02.075 Voltage-gated L-type calcium channel 4
21568323 10.1021/jm200199r Cystic fibrosis transmembrane conductance regulator 2
21568323 10.1021/jm200199r Unchecked 1

Data from ChEMBL 36 via Core Engine