Compound Detail
CHEMBL4556917
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COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4556917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFDCRPUOAPKOIE-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.93
ALogP
7
HBA
2
HBD
98.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription initiation factor TFIID subunit 1 | IC50 | = | 72.0 | nM | 7.14 | Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 r... | 31620231 |
| Bromodomain-containing protein 4 | IC50 | = | 150.0 | nM | 6.82 | Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by... | 31620231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620231 | 10.1021/acsmedchemlett.9b00243 | Bromodomain-containing protein 4 | 1 |
| 31620231 | 10.1021/acsmedchemlett.9b00243 | Transcription initiation factor TFIID subunit 1 | 1 |
Data from ChEMBL 36 via Core Engine