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Compound Detail

CHEMBL3349028

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C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3349028
Phase Preclinical
Structure Type MOL
InChI Key ABZVZPIJQNLYSC-DSYLAKNMSA-N
Parent Compound CHEMBL3545866
Active Moiety CHEMBL3545866
2
Targets
14
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
4.49
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O5
MW 509.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.08

Activity Summary

IC50 14 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 9.47 7.2786 0.3 7
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.41 7.6486 3.9 7

Pharmacokinetic Data

Parameter Value Units Species
Ke - - -
Ke 8.8 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.34 nM 9.47 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 3.9 nM 8.41 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 4.2 nM 8.38 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 7.9 nM 8.1 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 9.3 nM 8.03 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 12.0 nM 7.92 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 18.0 nM 7.75 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 20.0 nM 7.7 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 73.0 nM 7.14 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 75.0 nM 7.12 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 288.0 nM 6.54 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 815.0 nM 6.09 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 1160.0 nM 5.94 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 1260.0 nM 5.9 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452

Literature References

PubMed DOI Target Context # Activities
7684452 10.1021/jm00057a005 Cholecystokinin receptor type A 7
7684452 10.1021/jm00057a005 Gastrin/cholecystokinin type B receptor 7
7684452 10.1021/jm00057a005 Unchecked 7
7684452 10.1021/jm00057a005 ADMET 2

Data from ChEMBL 36 via Core Engine