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Compound Detail

CHEMBL3818718

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CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818718
Phase Preclinical
Structure Type MOL
InChI Key WPYMWXDQFWEQDG-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
3.11
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.93
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 C14H15Cl2NO2
MW 300.18
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.11

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.1 8.1 8.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.89 7.29 13.0 3
MAC16
CHEMBL614318
 IC50 7.07 7.07 86.0 1
AGS
CHEMBL613860
 IC50 6.62 6.62 242.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
MAC13
CHEMBL614042
 IC50 6.28 6.28 526.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 8.0 nM 8.1 Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane afte... -
NON-PROTEIN TARGET IC50 = 13.0 nM 7.89 Antiproliferative activity against human MiaPaCa cells assessed as reduction in ... -
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Antiproliferative activity against human PANC cells assessed as reduction in cel... -
MAC16 IC50 = 86.0 nM 7.07 Antiproliferative activity against mouse MAC16 cells assessed as reduction in ce... -
AGS IC50 = 242.0 nM 6.62 Antiproliferative activity against human AGS cells assessed as reduction in cell... -
Unchecked IC50 = 400.0 nM 6.4 Displacement of [125]I-CCK-8 from CCK-B receptor in guinea pig cerebral cortex a... -
NON-PROTEIN TARGET IC50 = 475.0 nM 6.32 Antiproliferative activity against human U373MG cells assessed as reduction in c... -
MAC13 IC50 = 526.0 nM 6.28 Antiproliferative activity against mouse MAC13 cells assessed as reduction in ce... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00052E Cholecystokinin receptor type A 3
- 10.1039/C6MD00052E NON-PROTEIN TARGET 3
- 10.1039/C6MD00052E Unchecked 1
- 10.1039/C6MD00052E AGS 1
- 10.1039/C6MD00052E MAC13 1
- 10.1039/C6MD00052E MAC16 1

Data from ChEMBL 36 via Core Engine