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Compound Detail

CHEMBL272472

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

Basic Information

ChEMBL ID CHEMBL272472
Phase Preclinical
Structure Type MOL
InChI Key PGPMTGCNRGPQAZ-UHFFFAOYSA-N
1
Targets
6
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.00
ALogP
8
HBA
1
HBD
81.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F3N3O4S
MW 415.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 6.68
Ki 2 meas. best 6.28
EC50 1 meas. best 7.15
Kd 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.15 7.15 71.0 1
Unchecked
CHEMBL612545
 IC50 6.68 6.23 210.0 2
Unchecked
CHEMBL612545
 Ki 6.28 5.815 520.0 2
Unchecked
CHEMBL612545
 Kd 4.55 4.55 28300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 71.0 nM 7.15 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827
Unchecked IC50 = 210.0 nM 6.68 Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... 21568323
Unchecked Ki = 520.0 nM 6.28 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked IC50 = 1650.0 nM 5.78 Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi... 23586669
Unchecked Ki = 4466.84 nM 5.35 Displacement of (+)-[5-methyl-3H]PN200-100 from L type calcium channel in guinea... 18303827
Unchecked Kd = 28300.0 nM 4.55 Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... 21568323

Literature References

PubMed DOI Target Context # Activities
18303827 10.1021/jm070681+ Unchecked 8
30861492 10.1016/j.ejmech.2019.02.075 Voltage-gated L-type calcium channel 6
21568323 10.1021/jm200199r Unchecked 3
23586669 10.1021/jm301839q Unchecked 3
21568323 10.1021/jm200199r Cystic fibrosis transmembrane conductance regulator 2

Data from ChEMBL 36 via Core Engine