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Compound Detail

CHEMBL2017835

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Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017835
Phase Preclinical
Structure Type MOL
InChI Key ZJGPYSQTJSMQNL-BHYZAODMSA-N
4
Targets
37
Activities
3
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

649.8
MW (Da)
6.72
ALogP
6
HBA
1
HBD
100.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H39N7O2
MW 649.80
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -1.06

Activity Summary

IC50 22 meas. best 9.09
EC50 8 meas. best 9.92
Ki 7 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 EC50 9.92 8.7238 0.1 8
Cholecystokinin receptor type A
CHEMBL1901
 IC50 9.09 7.308 0.8 15
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 8.12 7.2 7.6 4
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.83 7.3 14.7 2
Cholecystokinin receptor
CHEMBL2096986
 IC50 7.77 7.77 17.0 1
Cholecystokinin receptor type A
CHEMBL1901
 Ki 7.54 6.75 28.8 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.16 6.395 69.2 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 29.0 ng.hr.mL-1 Rattus norvegicus
AUC 0.74 ng.hr.mL-1 Rattus norvegicus
CL 2300000.0 mL.min-1.g-1 Homo sapiens
CL 176000.0 mL.min-1.g-1 Rattus norvegicus
CL 80.0 mL.min-1.g-1 Rattus norvegicus
Cmax 0.7079 nM Rattus norvegicus
F 0.13 % Rattus norvegicus
F 0.56 % Rattus norvegicus
Fu 1.07 nM Rattus norvegicus
Fu 0.98 nM Rattus norvegicus
Fu 0.65 nM Rattus norvegicus
T1/2 2.04 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A EC50 = 0.1202 nM 9.92 Agonist activity at human CCK1R T3.28V, T3.29S mutant expressed in CHO cells ass... 26654202
Cholecystokinin receptor type A EC50 = 0.2884 nM 9.54 Agonist activity at human CCK1R N2.61T mutant expressed in CHO cells assessed as... 26654202
Cholecystokinin receptor type A EC50 = 0.3388 nM 9.47 Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as int... 26654202
Cholecystokinin receptor type A EC50 = 0.47 nM 9.33 Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as int... 26654202
Cholecystokinin receptor type A IC50 = 0.8128 nM 9.09 Displacement of [125I-CCK] from human CCK1R N2.61T mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A IC50 = 1.413 nM 8.85 Displacement of [125I-CCK] from human CCK1R W6.48A mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A EC50 = 3.311 nM 8.48 Agonist activity at human CCK1R V3.36A mutant expressed in CHO cells assessed as... 26654202
Cholecystokinin receptor type A EC50 = 5.012 nM 8.3 Agonist activity at human CCK1R W6.48A mutant expressed in CHO cells assessed as... 26654202
Cholecystokinin receptor type A IC50 = 7.244 nM 8.14 Displacement of [125I-BDZ-1] from human CCK1R T3.28V, T3.29S mutant expressed in... 26654202
Gastrin/cholecystokinin type B receptor IC50 = 7.586 nM 8.12 Displacement of [125I-CCK] from human CCK2R H7.39L mutant expressed in CHO cells... 26654202
Gastrin/cholecystokinin type B receptor IC50 = 10.0 nM 8.0 Displacement of [125I-BDZ-2] from human CCK2R H7.39L mutant expressed in CHO cel... 26654202
Cholecystokinin receptor type A IC50 = 10.0 nM 8.0 Displacement of [125I-CCK] from human CCK1R V3.36A mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A IC50 = 14.7 nM 7.83 Displacement of [125I]-CCK-2 from rat CCK1 receptor expressed in CHO cells after... 22424974
Cholecystokinin receptor IC50 = 17.02 nM 7.77 Displacement of [125I]-BDZ-1 from rat CCK1R Ala-317,321,325 non dimerizing mutan... 26654202
Cholecystokinin receptor type A IC50 = 20.3 nM 7.69 Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells aft... 22424974
Cholecystokinin receptor type A EC50 = 25.4 nM 7.59 Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced cal... 22424974
Cholecystokinin receptor type A IC50 = 27.54 nM 7.56 Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells aft... 26654202
Cholecystokinin receptor type A Ki = 28.84 nM 7.54 Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site express... 26654202
Cholecystokinin receptor type A IC50 = 35.0 nM 7.46 Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells aft... 26654202
Cholecystokinin receptor type A IC50 = 42.66 nM 7.37 Displacement of [125I-CCK] from human CCK1R T3.28V, T3.29S mutant expressed in C... 26654202

Literature References

PubMed DOI Target Context # Activities
26654202 10.1021/acs.jmedchem.5b01110 Cholecystokinin receptor type A 33
26654202 10.1021/acs.jmedchem.5b01110 Gastrin/cholecystokinin type B receptor 22
22424974 10.1016/j.bmcl.2012.02.049 Rattus norvegicus 13
22424974 10.1016/j.bmcl.2012.02.049 ADMET 8
22424974 10.1016/j.bmcl.2012.02.049 Cholecystokinin receptor type A 4
22424974 10.1016/j.bmcl.2012.02.049 Mus musculus 3
22424974 10.1016/j.bmcl.2012.02.049 Intestine 3
22424974 10.1016/j.bmcl.2012.02.049 No relevant target 1
22424974 10.1016/j.bmcl.2012.02.049 Plasma 1
22424974 10.1016/j.bmcl.2012.02.049 Blood 1
26654202 10.1021/acs.jmedchem.5b01110 Cholecystokinin receptor 1

Data from ChEMBL 36 via Core Engine