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Compound Detail

CHEMBL39263

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CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39263
Phase Preclinical
Structure Type MOL
InChI Key NFHRQQKPEBFUJK-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.74
ALogP
3
HBA
2
HBD
77.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O2
MW 408.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

IC50 8 meas. best 9.1
Ki 2 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 9.1 9.1 0.8 2
Cholecystokinin receptor type A
CHEMBL1901
 Ki 7.98 7.98 10.4 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 6.77 6.77 169.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.32 6.12 480.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.14 6.14 720.0 1
Cholecystokinin receptor
CHEMBL2095185
 IC50 6.1 6.1 800.0 1
MAC16
CHEMBL614318
 IC50 6.0 6.0 1000.0 1
MAC13
CHEMBL614042
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 0.7943 nM 9.1 Binding affinity against cholecystokinin type A receptor of rat pancreas 7932591
Cholecystokinin receptor type A IC50 = 0.8 nM 9.1 Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor fr... 2848124
Cholecystokinin receptor type A Ki = 10.4 nM 7.98 Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in ... 21728335
Gastrin/cholecystokinin type B receptor Ki = 169.0 nM 6.77 Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK2 receptor expressed in ... 21728335
NON-PROTEIN TARGET IC50 = 480.0 nM 6.32 Antiproliferative activity against human PANC cells assessed as reduction in cel... -
Gastrin/cholecystokinin type B receptor IC50 = 720.0 nM 6.14 Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands 2848124
Cholecystokinin receptor IC50 = 800.0 nM 6.1 Half-maximal inhibition of [125I]-CCK-8(+) binding to cholecystokinin receptor f... 2848124
MAC16 IC50 = 1000.0 nM 6.0 Antiproliferative activity against mouse MAC16 cells assessed as reduction in ce... -
MAC13 IC50 = 1100.0 nM 5.96 Antiproliferative activity against mouse MAC13 cells assessed as reduction in ce... -
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MiaPaCa cells assessed as reduction in ... -

Literature References

PubMed DOI Target Context # Activities
11181899 - ATP-dependent translocase ABCB1 3
- 10.1039/C6MD00052E NON-PROTEIN TARGET 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
7932591 10.1021/jm00047a021 Cholecystokinin receptor type A 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor type A 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor 1
2848124 10.1021/jm00120a002 Gastrin/cholecystokinin type B receptor 1
2848124 10.1021/jm00120a002 Mus musculus 1
21728335 10.1021/jm200438b Cholecystokinin receptor type A 1
21728335 10.1021/jm200438b Gastrin/cholecystokinin type B receptor 1
- 10.1039/C6MD00052E AGS 1
- 10.1039/C6MD00052E MAC13 1
- 10.1039/C6MD00052E MAC16 1
- 10.1039/C6MD00052E Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine