Compound Detail
CHEMBL4086276
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Basic Information
| ChEMBL ID | CHEMBL4086276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFWWWKWUCDUISA-UHFFFAOYSA-N |
8
Targets
48
Activities
3
Assay Types
13
PK Parameters
20
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.06
ALogP
6
HBA
1
HBD
84.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 36 meas. best 8.22
Kd 11 meas. best 8.03
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 1 CHEMBL2176774 | IC50 | 8.22 | 6.9907 | 6.0 | 14 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 8.1 | 7.335 | 8.0 | 10 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | Kd | 8.03 | 6.832 | 9.3 | 5 |
| Bromodomain-containing protein 1 CHEMBL2176774 | Kd | 7.44 | 7.4067 | 36.0 | 3 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Transcription initiation factor TFIID subunit 1-like CHEMBL3108641 | IC50 | 6.97 | 6.97 | 106.0 | 2 |
| Transcription initiation factor TFIID subunit 1-like CHEMBL3108641 | Kd | 6.63 | 6.63 | 234.7 | 1 |
| Chromatin remodeling regulator CECR2 CHEMBL3108639 | Kd | 5.86 | 5.86 | 1390.0 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 5.86 | 5.86 | 1390.0 | 1 |
| CREB-binding protein CHEMBL5747 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| Peregrin CHEMBL3132741 | IC50 | 5.64 | 5.426 | 2280.0 | 5 |
| Bromodomain and PHD finger-containing protein 3 CHEMBL3108644 | IC50 | 5.61 | 5.3767 | 2450.0 | 3 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1500.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.167 | mL.min-1.kg-1 | Mus musculus |
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.01667 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.01667 | mL.min-1.kg-1 | Homo sapiens |
| CL | 63.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 12.17 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| Fu | 0.0058 | - | Mus musculus |
| Fu | 0.043 | - | Homo sapiens |
| T1/2 | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine