Compound Detail
CHEMBL3609309
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3609309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOIBHLHUAXJLCW-JOCHJYFZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.55
ALogP
7
HBA
2
HBD
93.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 60.0 | nM | 7.22 | Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 aft... | 26191363 |
| Transcription initiation factor TFIID subunit 1 | IC50 | = | 150.0 | nM | 6.82 | Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 r... | 31620231 |
| Bromodomain-containing protein 4 | IC50 | = | 280.0 | nM | 6.55 | Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by... | 31620231 |
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