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Compound Detail

CHEMBL2062154

CI-988
Phase I
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Phase I
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062154
Name CI-988
Phase Phase I
Structure Type MOL
InChI Key FVQSSYMRZKLFDR-QRCSZXLUSA-N

Known Names

Ci-988 PD-134308
6
Targets
23
Activities
2
Assay Types
8
PK Parameters
20
Publications
2
Known Names
1
Mechanisms

Molecular Properties

614.7
MW (Da)
4.86
ALogP
5
HBA
5
HBD
149.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Extended Properties

Molecular Formula C35H42N4O6
MW 614.74
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.14

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cholecystokinin B receptor antagonist ANTAGONIST Gastrin/cholecystokinin type B receptor ✓ ✓

Activity Summary

IC50 15 meas. best 9.86
Ki 8 meas. best 9.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.86 9.86 0.1 1
Cholecystokinin receptor type A
CHEMBL2871
 Ki 9.83 9.83 0.1 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.45 9.1475 0.4 4
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 8.77 8.2033 1.7 6
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.77 5.9367 1.7 6
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 8.14 7.355 7.3 2
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 7.52 7.52 30.0 1
Cholecystokinin receptor type A
CHEMBL3501
 Ki 6.2 6.2 631.0 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 5.98 5.98 1047.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 134.0 ng.hr.mL-1 -
AUC 2.3 ng.hr.mL-1 -
Cmax 52.05 nM -
Cmax 8.134 nM -
F 3.2 % Eutheria
F 1.0 % Eutheria
Tmax 2.3 hr -
Tmax 0.25 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.138 nM 9.86 In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... 7650691
Cholecystokinin receptor type A Ki = 0.1479 nM 9.83 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of r... 11020274
Gastrin/cholecystokinin type B receptor Ki = 0.3548 nM 9.45 Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B recepto... 11020274
Gastrin/cholecystokinin type B receptor Ki = 0.4 nM 9.4 Compound was tested for the affinity against Cholecystokinin type B receptor on ... 9397175
Gastrin/cholecystokinin type B receptor Ki = 0.98 nM 9.01 The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Ch... -
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Cholecystokinin receptor type A IC50 = 1.7 nM 8.77 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat ... 1573640
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mous... 1671419
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Compound measured for half-maximal inhibition of specific binding of [125I]bolto... -
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... -
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor i... -
Gastrin/cholecystokinin type B receptor Ki = 1.862 nM 8.73 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of g... 11020274
Gastrin/cholecystokinin type B receptor Ki = 7.3 nM 8.14 Compound was tested for binding affinity against rat brain Cholecystokinin type ... 9397175
Gastrin/cholecystokinin type B receptor IC50 = 30.0 nM 7.52 Inhibition of inositol phosphate production induced by Cholecystokinin type B re... 9397175
Gastrin/cholecystokinin type B receptor Ki = 269.15 nM 6.57 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of r... 11020274
Cholecystokinin receptor type A Ki = 630.96 nM 6.2 Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancre... 18201065
Cholecystokinin receptor type A IC50 = 1047.13 nM 5.98 In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... 7650691
Cholecystokinin receptor type A IC50 = 4300.0 nM 5.37 Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor i... -
Cholecystokinin receptor type A IC50 = 4300.0 nM 5.37 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... -
Cholecystokinin receptor type A IC50 = 4300.0 nM 5.37 Compound measured for half-maximal inhibition of specific binding of [125I]-Bolt... -

Literature References

PubMed DOI Target Context # Activities
9438020 10.1021/jm970065l ADMET 8
11020274 10.1021/jm990967h Gastrin/cholecystokinin type B receptor 3
9438020 10.1021/jm970065l Mus musculus 3
9397175 10.1021/jm970439a Gastrin/cholecystokinin type B receptor 3
1671419 10.1021/jm00105a062 Cholecystokinin receptor type A 1
18201065 10.1021/jm070880t Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80685-X Unchecked 1
- 10.1016/S0960-894X(00)80685-X Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80685-X Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80273-5 Cholecystokinin receptor 1
- 10.1016/S0960-894X(00)80273-5 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80273-5 Gastrin/cholecystokinin type B receptor 1
1671419 10.1021/jm00105a062 Unchecked 1
9438020 10.1021/jm970065l Gastrin/cholecystokinin type B receptor 1
1671419 10.1021/jm00105a062 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80686-1 Gastrin/cholecystokinin type B receptor 1
1573640 10.1021/jm00086a017 Unchecked 1
1573640 10.1021/jm00086a017 Gastrin/cholecystokinin type B receptor 1
1573640 10.1021/jm00086a017 Cholecystokinin receptor type A 1
9438020 10.1021/jm970065l Unchecked 1

Data from ChEMBL 36 via Core Engine