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Compound Detail

CHEMBL2331803

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C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2331803
Phase Preclinical
Structure Type MOL
InChI Key CEPHEXXZGQBXGT-XZTIXWOLSA-N
Parent Compound CHEMBL76781
Active Moiety CHEMBL76781
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

226.7
MW (Da)
2.78
ALogP
2
HBA
1
HBD
30.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClFN2O4
MW 342.75
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.47

Activity Summary

EC50 8 meas. best 8.66
IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.66 8.3233 2.2 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.57 7.57 26.9 2
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.21 5.21 6138.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 2.2 nM 8.66 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 2.239 nM 8.65 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 4.677 nM 8.33 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 4.7 nM 8.33 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 10.0 nM 8.0 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 10.72 nM 7.97 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 26.92 nM 7.57 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 27.0 nM 7.57 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
Beta-2 adrenergic receptor IC50 = 6138.89 nM 5.21 GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 HEK-293T 304
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2C 10
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 U2OS 7
- 10.6019/CHEMBL5058564 HEK-293T 4
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 3
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 3
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Apelin receptor 2

Data from ChEMBL 36 via Core Engine