Compound Detail
CHEMBL175456
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C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)CC(c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL175456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPPWBJRNTGJGNA-XGIJUFSJSA-N |
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
1
Publications
0
Known Names
Molecular Properties
804.8
MW (Da)
3.21
ALogP
6
HBA
8
HBD
245.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 CHEMBL3663 | Kd | 10.01 | 8.54 | 0.1 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2030000.0 | 1/M*1/S | Homo sapiens |
| Ka | 150.0 | 1/M*1/S | Homo sapiens |
| Ka | 6500000.0 | 1/M*1/S | Homo sapiens |
| Ka | 230000.0 | 1/M*1/S | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 | Kd | = | 0.097 | nM | 10.01 | In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain ... | 15689160 |
| Growth factor receptor-bound protein 2 | Kd | = | 2.28 | nM | 8.64 | In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain ... | 15689160 |
| Growth factor receptor-bound protein 2 | Kd | = | 4.3 | nM | 8.37 | In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain ... | 15689160 |
| Growth factor receptor-bound protein 2 | Kd | = | 72.0 | nM | 7.14 | In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain ... | 15689160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689160 | 10.1021/jm0492709 | Growth factor receptor-bound protein 2 | 12 |
Data from ChEMBL 36 via Core Engine