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Compound Detail

CHEMBL330977

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O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330977
Phase Preclinical
Structure Type MOL
InChI Key RZERRLOTRSJIAW-FWOIXCLGSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
6.10
ALogP
3
HBA
2
HBD
81.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H34N4O3
MW 534.66
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.72

Activity Summary

Ki 10 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.43 8.666 0.4 5
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 8.55 8.55 2.8 1
Cholecystokinin receptor type A
CHEMBL2871
 Ki 6.32 6.0225 478.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 0.3715 nM 9.43 Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B recepto... 11020274
Gastrin/cholecystokinin type B receptor Ki = 0.7079 nM 9.15 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of g... 11020274
Gastrin/cholecystokinin type B receptor Ki = 0.9333 nM 9.03 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Gastrin/cholecystokinin type B receptor Ki = 2.291 nM 8.64 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Gastrin/cholecystokinin type B receptor Ki = 2.818 nM 8.55 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of r... 11020274
Gastrin/cholecystokinin type B receptor Ki = 83.18 nM 7.08 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... 11020274
Cholecystokinin receptor type A Ki = 478.63 nM 6.32 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274
Cholecystokinin receptor type A Ki = 707.95 nM 6.15 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274
Cholecystokinin receptor type A Ki = 1479.11 nM 5.83 Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of r... 11020274
Cholecystokinin receptor type A Ki = 1621.81 nM 5.79 In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... 11020274

Literature References

PubMed DOI Target Context # Activities
11020274 10.1021/jm990967h Gastrin/cholecystokinin type B receptor 7
11020274 10.1021/jm990967h Cholecystokinin receptor type A 6
11020274 10.1021/jm990967h Rattus norvegicus 4
11020274 10.1021/jm990967h Unchecked 3
11020274 10.1021/jm990967h Mus musculus 2
11020274 10.1021/jm990967h Homo sapiens 1

Data from ChEMBL 36 via Core Engine