Compound Detail
CHEMBL1681824
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1681824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEXNGCNKHRPGFE-YDAXCOIMSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
830.8
MW (Da)
5.24
ALogP
8
HBA
7
HBD
250.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.05
IC50 1 meas. best 5.3
Kd 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL5402 | Kd | 6.69 | 6.69 | 205.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
| Signal transducer and activator of transcription 1 CHEMBL1667670 | Ki | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | Kd | = | 205.0 | nM | 6.69 | Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by su... | 21216604 |
| Signal transducer and activator of transcription 3 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed... | 21216604 |
| Signal transducer and activator of transcription 3 | Ki | = | 9000.0 | nM | 5.05 | Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tag... | 21216604 |
| Signal transducer and activator of transcription 1 | Ki | = | 16500.0 | nM | 4.78 | Displacement of 5-carboxyfluorescein-GpYDKPHVL-NH2 from mouse recombinant His-ta... | 21216604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21216604 | 10.1016/j.bmc.2010.12.010 | Signal transducer and activator of transcription 3 | 5 |
| 21216604 | 10.1016/j.bmc.2010.12.010 | Signal transducer and activator of transcription 1 | 1 |
| 21216604 | 10.1016/j.bmc.2010.12.010 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine