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Compound Detail

CHEMBL3818215

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CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818215
Phase Preclinical
Structure Type MOL
InChI Key ZHJMELMYXXSCOP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.7
MW (Da)
2.45
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.91
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 C14H16ClNO2
MW 265.74
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.82 7.17 15.0 3
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.7 7.7 20.0 1
MAC16
CHEMBL614318
 IC50 7.02 7.02 96.0 1
AGS
CHEMBL613860
 IC50 6.58 6.58 262.0 1
MAC13
CHEMBL614042
 IC50 6.27 6.27 536.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Antiproliferative activity against human MiaPaCa cells assessed as reduction in ... -
Cholecystokinin receptor type A IC50 = 20.0 nM 7.7 Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane afte... -
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Antiproliferative activity against human PANC cells assessed as reduction in cel... -
MAC16 IC50 = 96.0 nM 7.02 Antiproliferative activity against mouse MAC16 cells assessed as reduction in ce... -
AGS IC50 = 262.0 nM 6.58 Antiproliferative activity against human AGS cells assessed as reduction in cell... -
MAC13 IC50 = 536.0 nM 6.27 Antiproliferative activity against mouse MAC13 cells assessed as reduction in ce... -
NON-PROTEIN TARGET IC50 = 765.0 nM 6.12 Antiproliferative activity against human U373MG cells assessed as reduction in c... -
Unchecked IC50 = 1200.0 nM 5.92 Displacement of [125]I-CCK-8 from CCK-B receptor in guinea pig cerebral cortex a... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00052E NON-PROTEIN TARGET 4
- 10.1039/C6MD00052E MAC16 3
- 10.1039/C6MD00052E Unchecked 2
- 10.1039/C6MD00052E Cholecystokinin receptor type A 1
- 10.1039/C6MD00052E AGS 1
- 10.1039/C6MD00052E MAC13 1

Data from ChEMBL 36 via Core Engine