Compound Detail
CHEMBL4776801
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NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4776801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHDMEJTVYXXZNQ-OPKPGBGESA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1136.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Kd 1 meas. best 7.55
Ki 1 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Kd | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.555 | 170.0 | 2 |
| SU-DHL-1 CHEMBL2366200 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | Ki | = | 5.1 | nM | 8.29 | Binding affinity to recombinant STAT3 (unknown origin) assessed as inhibition co... | 34141084 |
| Signal transducer and activator of transcription 3 | Kd | = | 28.0 | nM | 7.55 | Binding affinity to human recombinant STAT3 assessed as dissociation constant in... | 34141084 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human MOLM-16 cells assessed as cell growth i... | 34141084 |
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human SUP-M2 cells assessed as cell growth in... | 34141084 |
| SU-DHL-1 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human SU-DHL-1 cells assessed as cell growth ... | 34141084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Unchecked | 16 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 3 | 10 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | ADMET | 8 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 6 | 4 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 1-alpha/beta | 4 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 5A | 4 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 2 | 4 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | SU-DHL-1 | 1 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 4 | 1 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 5B | 1 |
Data from ChEMBL 36 via Core Engine