Compound Detail
CHEMBL4795065
Borussertib Enter ChEMBL ID:
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C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4795065 |
| Name | Borussertib |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXBRBOYWXDLHDC-UHFFFAOYSA-N |
15
Targets
58
Activities
4
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
5.86
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 23 meas. best 9.7
EC50 19 meas. best 8.3
Ki 15 meas. best 9.0
Kd 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.7 | 8.888 | 0.2 | 10 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 9.0 | 8.3025 | 1.0 | 4 |
| ZR-75-1 CHEMBL614393 | EC50 | 8.3 | 8.3 | 5.0 | 3 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.68 | 6.74 | 21.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 7.58 | 7.24 | 26.0 | 3 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| T47D CHEMBL614361 | EC50 | 7.32 | 7.3133 | 48.0 | 3 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.25 | 7.226 | 56.0 | 5 |
| Unchecked CHEMBL612545 | Ki | 7.24 | 7.24 | 57.3 | 2 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 7.24 | 7.24 | 58.0 | 1 |
| AN3-CA CHEMBL1075392 | EC50 | 6.72 | 6.72 | 190.0 | 3 |
| MCF7 CHEMBL387 | EC50 | 6.56 | 6.555 | 277.0 | 2 |
| BT-474 CHEMBL614529 | EC50 | 6.43 | 6.43 | 370.0 | 2 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 6.21 | 5.995 | 618.0 | 4 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.09 | 6.055 | 812.8 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.58 | 5.58 | 2630.3 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.44 | 5.44 | 3630.8 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.37 | 5.37 | 4244.2 | 2 |
| KU-19-19 CHEMBL1075483 | EC50 | 5.11 | 5.11 | 7770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.g-1 | Mus musculus |
| F | 5.0 | % | Mus musculus |
| T1/2 | 1.65 | hr | Homo sapiens |
| T1/2 | 0.7667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 262 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 261 |
| - | 10.6019/CHEMBL4689842 | U2OS | 260 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4800730 | Unchecked | 9 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| 30996949 | 10.1039/c8sc05212c | RAC-alpha serine/threonine-protein kinase | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| 31584233 | 10.1002/anie.201909857 | RAC-beta serine/threonine-protein kinase | 4 |
| 30996949 | 10.1039/c8sc05212c | ADMET | 4 |
| 31584233 | 10.1002/anie.201909857 | Unchecked | 4 |
| 31584233 | 10.1002/anie.201909857 | RAC-alpha serine/threonine-protein kinase | 4 |
| - | 10.6019/CHEMBL4800730 | Alpha-1A adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4800730 | Histamine H2 receptor | 3 |
| - | 10.6019/CHEMBL4800730 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL5212743 | RAC-gamma serine/threonine-protein kinase | 3 |
| - | 10.6019/CHEMBL4800730 | Alpha-1B adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4800730 | RAC-beta serine/threonine-protein kinase | 2 |
| 38592948 | 10.1021/acs.jmedchem.4c00075 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine