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Compound Detail

CHEMBL105775

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COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105775
Phase Preclinical
Structure Type MOL
InChI Key XSHMFCLLINAWBH-UHFFFAOYSA-N
3
Targets
22
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

563.6
MW (Da)
4.56
ALogP
5
HBA
2
HBD
111.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29N5O5
MW 563.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.26

Activity Summary

IC50 18 meas. best 8.0
EC50 4 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 EC50 10.7 9.49 0.0 4
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.0 7.0907 10.1 15
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 7.69 7.5 20.3 2
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A EC50 = 0.02 nM 10.7 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.051 nM 10.29 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.12 nM 9.92 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A IC50 = 10.1 nM 8.0 Displacement of [125I]CCK from CCK2R TM3 (unknown origin) containing T3.28V, T3.... 25862198
Cholecystokinin receptor type A IC50 = 14.4 nM 7.84 Displacement of [125I]BDZ2 from CCK2R TM7 (unknown origin) containing L7.39H chi... 25862198
Gastrin/cholecystokinin type B receptor IC50 = 20.3 nM 7.69 Displacement of [125I]BDZ1 from CCK2R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 24.6 nM 7.61 Displacement of [125I]CCK from CCK2R TM7 (unknown origin) containing L7.39H chim... 25862198
Cholecystokinin receptor type A IC50 = 26.2 nM 7.58 Displacement of [125I]BDZ2 from CCK2R TM3 (unknown origin) containing T3.28V, T3... 25862198
Cholecystokinin receptor type A IC50 = 36.0 nM 7.44 Displacement of [125I]BDZ2 from CCK2R TM6 (unknown origin) containing 16.51V, F6... 25862198
Cholecystokinin receptor type A IC50 = 40.3 nM 7.39 Displacement of [125I]CCK from CCK1R TM2 (unknown origin) containing N2.61T chim... 25862198
Cholecystokinin receptor type A IC50 = 46.3 nM 7.33 Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells 25862198
Gastrin/cholecystokinin type B receptor IC50 = 48.6 nM 7.31 Displacement of [125I]CCK from CCK2R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 50.2 nM 7.3 Displacement of [125I]BDZ1 from CCK1R TM3 (unknown origin) containing T3.28V, T3... 25862198
Cholecystokinin receptor type A EC50 = 90.0 nM 7.05 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulatio... 25862198
Cholecystokinin receptor type A IC50 = 151.0 nM 6.82 Displacement of [125I]CCK from CCK1R TM6 (unknown origin) containing 16.51V, F6.... 25862198
Cholecystokinin receptor type A IC50 = 153.3 nM 6.81 Displacement of [125I]CCK from CCK1R TM7 (unknown origin) containing L7.39H chim... 25862198
Cholecystokinin receptor type A IC50 = 167.7 nM 6.78 Displacement of [125I]CCK from CCK2R TM6 (unknown origin) containing 16.51V, F6.... 25862198
Cholecystokinin receptor type A IC50 = 233.3 nM 6.63 Displacement of [125I]BDZ1 from CCK1R TM7 (unknown origin) containing L7.39H chi... 25862198
Cholecystokinin receptor type A IC50 = 333.6 nM 6.48 Displacement of [125I]CCK from CCK1R TM3 (unknown origin) containing T3.28V, T3.... 25862198
Cholecystokinin receptor type A IC50 = 390.0 nM 6.41 Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cho... 9873689

Literature References

PubMed DOI Target Context # Activities
25862198 10.1016/j.bmcl.2015.03.051 Cholecystokinin receptor type A 33
25862198 10.1016/j.bmcl.2015.03.051 Gastrin/cholecystokinin type B receptor 4
9873689 10.1016/s0960-894x(98)00548-4 Cholecystokinin receptor type A 1
9873689 10.1016/s0960-894x(98)00548-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine