Compound Detail
CHEMBL5946569
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N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(F)cc(C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5946569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBJQMIIPTLTYFP-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
2.21
ALogP
4
HBA
6
HBD
157.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Integrin alpha-5/beta-6 CHEMBL6066570 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Integrin alpha-V/alpha-5 CHEMBL3430893 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Integrin alpha-5/alpha-8 CHEMBL6066569 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 0.4 | nM | 9.4 | Solid Phase Receptor Assay (SPRA) for alphavbeta5 Function: Recombinant human vi... | - |
| Integrin alpha-5/beta-6 | IC50 | = | 1.0 | nM | 9.0 | Solid Phase Receptor Assay (SPRA) for alphavbeta6 Function: Recombinant human LA... | - |
| Integrin alpha-V/beta-3 | IC50 | = | 4.0 | nM | 8.4 | Solid Phase Receptor Assay (SPRA) for alphavbeta3 Function: Recombinant human vi... | - |
| Integrin alpha-V/alpha-5 | IC50 | = | 5.0 | nM | 8.3 | Solid Phase Receptor Assay (SPRA) for alphavbeta1 Function: Purified human fibro... | - |
| Integrin alpha-V/beta-8 | IC50 | = | 6.0 | nM | 8.22 | Solid Phase Receptor Assay (SPRA) for alphavbeta8 Function: Recombinant human LA... | - |
| Integrin alpha-5/beta-1 | IC50 | = | 8.0 | nM | 8.1 | Solid Phase Receptor Assay (SPRA) for alpha5beta1 Function: Purified human fibro... | - |
| Integrin alpha-5/alpha-8 | IC50 | = | 40.0 | nM | 7.4 | Solid Phase Receptor Assay (SPRA) for alpha8beta1 Function: Recombinant mouse ne... | - |
Data from ChEMBL 36 via Core Engine