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Compound Detail

CHEMBL494502

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C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494502
Phase Preclinical
Structure Type MOL
InChI Key RQKXQCSEZPQBNZ-QSBCOWLBSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
2.82
ALogP
3
HBA
2
HBD
70.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18BrN3O2
MW 400.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

EC50 5 meas. best 7.52
Ki 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 2
CHEMBL5963
 EC50 7.52 7.512 30.0 5
Histamine H1 receptor
CHEMBL231
 Ki 5.7 5.7 1979.7 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.41 5.41 3878.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 37.0 mL.min-1.g-1 Rattus norvegicus
CL 9.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 2 EC50 = 30.0 nM 7.52 Agonist activity at human PAR2 expressed in HEK293T cells assessed as increase i... 23895492
Proteinase-activated receptor 2 EC50 = 30.0 nM 7.52 Agonist activity at human PAR2 expressed in HEK293T cells assessed as stimulatio... 23895492
Proteinase-activated receptor 2 EC50 = 30.0 nM 7.52 Agonist activity at human PAR2 expressed in HEK293T cells assessed as stimulatio... 23895492
Proteinase-activated receptor 2 EC50 = 31.62 nM 7.5 Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on ... 18720984
Proteinase-activated receptor 2 EC50 = 31.62 nM 7.5 Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on ... 18720984
Histamine H1 receptor Ki = 1979.7 nM 5.7 PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio... -
5-hydroxytryptamine receptor 2A Ki = 3878.82 nM 5.41 PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 9
18720984 10.1021/jm800754r Proteinase-activated receptor 2 7
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
23895492 10.1021/jm400638v Proteinase-activated receptor 2 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine