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Compound Detail

CHEMBL156605

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O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156605
Phase Preclinical
Structure Type MOL
InChI Key PDWDMFQEOPBNJU-UHFFFAOYSA-N
2
Targets
19
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
4.53
ALogP
4
HBA
3
HBD
110.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25N5O4
MW 519.56
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.13

Activity Summary

IC50 16 meas. best 8.2
EC50 3 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 EC50 10.85 10.66 0.0 3
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.2 6.9107 6.3 14
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 7.5 6.925 31.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A EC50 = 0.014 nM 10.85 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.019 nM 10.72 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.039 nM 10.41 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A IC50 = 6.3 nM 8.2 Displacement of [125I]BDZ2 from CCK2R TM7 (unknown origin) containing L7.39H chi... 25862198
Cholecystokinin receptor type A IC50 = 11.5 nM 7.94 Displacement of [125I]CCK from CCK2R TM7 (unknown origin) containing L7.39H chim... 25862198
Gastrin/cholecystokinin type B receptor IC50 = 31.7 nM 7.5 Displacement of [125I]BDZ1 from CCK2R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 33.1 nM 7.48 Displacement of [125I]BDZ2 from CCK2R TM6 (unknown origin) containing 16.51V, F6... 25862198
Cholecystokinin receptor type A IC50 = 51.0 nM 7.29 Displacement of [125I]CCK from CCK2R TM3 (unknown origin) containing T3.28V, T3.... 25862198
Cholecystokinin receptor type A IC50 = 68.3 nM 7.17 Displacement of [125I]CCK from CCK2R TM6 (unknown origin) containing 16.51V, F6.... 25862198
Cholecystokinin receptor type A IC50 = 128.0 nM 6.89 Displacement of [125I]CCK from CCK1R TM2 (unknown origin) containing N2.61T chim... 25862198
Cholecystokinin receptor type A IC50 = 135.0 nM 6.87 Displacement of [125I]BDZ2 from CCK2R TM3 (unknown origin) containing T3.28V, T3... 25862198
Cholecystokinin receptor type A IC50 = 188.0 nM 6.73 Displacement of [125I]CCK from CCK2R TM2 (unknown origin) containing N2.61T chim... 25862198
Cholecystokinin receptor type A IC50 = 259.0 nM 6.59 Displacement of [125I]BDZ1 from CCK1R TM3 (unknown origin) containing T3.28V, T3... 25862198
Cholecystokinin receptor type A IC50 = 303.3 nM 6.52 Displacement of [125I]CCK from CCK1R TM7 (unknown origin) containing L7.39H chim... 25862198
Cholecystokinin receptor type A IC50 = 316.7 nM 6.5 Displacement of [125I]CCK from CCK1R TM6 (unknown origin) containing 16.51V, F6.... 25862198
Gastrin/cholecystokinin type B receptor IC50 = 450.0 nM 6.35 Displacement of [125I]CCK from CCK2R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 505.3 nM 6.3 Displacement of [125I]BDZ1 from CCK1R TM7 (unknown origin) containing L7.39H chi... 25862198
Cholecystokinin receptor type A IC50 = 541.0 nM 6.27 Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 1000.0 nM 6.0 Displacement of [125I]CCK from CCK1R TM3 (unknown origin) containing T3.28V, T3.... 25862198

Literature References

PubMed DOI Target Context # Activities
25862198 10.1016/j.bmcl.2015.03.051 Cholecystokinin receptor type A 37
25862198 10.1016/j.bmcl.2015.03.051 Gastrin/cholecystokinin type B receptor 4
8558528 10.1021/jm950626d Cavia porcellus 2

Data from ChEMBL 36 via Core Engine