Compound Detail
CHEMBL3609299
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CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3609299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUABLHLALIWUPH-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.53
ALogP
8
HBA
3
HBD
111.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 5.1 | 5.1 | 7950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 7950.0 | nM | 5.1 | Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 aft... | 26191363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Bromodomain-containing protein 4 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Serine/threonine-protein kinase PLK1 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | MV4-11 | 1 |
| 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