Compound Detail
CHEMBL3728781
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COc1ccc(CCNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1Br.O=CO
Basic Information
| ChEMBL ID | CHEMBL3728781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTGHRPIBWSQNOT-OIJWZCBCSA-N |
| Parent Compound | CHEMBL3733981 |
| Active Moiety | CHEMBL3733981 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
3.94
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 3 CHEMBL5646 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 3 | EC50 | = | 72.0 | nM | 7.14 | Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells c... | - |
| N-formyl peptide receptor 2 | EC50 | = | 10300.0 | nM | 4.99 | Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-... | - |
Data from ChEMBL 36 via Core Engine