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Compound Detail

CHEMBL3818164

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

Basic Information

ChEMBL ID CHEMBL3818164
Phase Preclinical
Structure Type MOL
InChI Key ICRODUZVKKSIRJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.7
MW (Da)
2.59
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 C14H15ClFNO2
MW 283.73
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.35

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 7.2967 11.0 3
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.92 7.92 12.0 1
MAC16
CHEMBL614318
 IC50 7.12 7.12 76.0 1
AGS
CHEMBL613860
 IC50 6.65 6.65 222.0 1
MAC13
CHEMBL614042
 IC50 6.29 6.29 508.0 1
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 98.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Antiproliferative activity against human MiaPaCa cells assessed as reduction in ... -
Cholecystokinin receptor type A IC50 = 12.0 nM 7.92 Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane afte... -
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Antiproliferative activity against human PANC cells assessed as reduction in cel... -
MAC16 IC50 = 76.0 nM 7.12 Antiproliferative activity against mouse MAC16 cells assessed as reduction in ce... -
AGS IC50 = 222.0 nM 6.65 Antiproliferative activity against human AGS cells assessed as reduction in cell... -
MAC13 IC50 = 508.0 nM 6.29 Antiproliferative activity against mouse MAC13 cells assessed as reduction in ce... -
NON-PROTEIN TARGET IC50 = 665.0 nM 6.18 Antiproliferative activity against human U373MG cells assessed as reduction in c... -
Unchecked IC50 = 750.0 nM 6.12 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 Rattus norvegicus 2
- 10.1039/C6MD00052E Unchecked 1
- 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