Compound Detail
CHEMBL4871106
RUPITASERTIB 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL4871106 |
| Name | RUPITASERTIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HXAUJHZZPCBFPN-QGZVFWFLSA-N |
4
Targets
4
Activities
1
Assay Types
18
PK Parameters
13
Publications
5
Known Names
1
Indications
3
Mechanisms
Molecular Properties
449.9
MW (Da)
4.26
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine/threonine-protein kinase AKT inhibitor | INHIBITOR | RAC-alpha serine/threonine-protein kinase | ✓ | ✓ |
| Serine/threonine-protein kinase AKT3 inhibitor | INHIBITOR | RAC-gamma serine/threonine-protein kinase | ✓ | ✓ |
| Ribosomal protein S6 kinase (P70S6K) inhibitor | INHIBITOR | Ribosomal protein S6 kinase (P70S6K) | ✓ | ✓ |
Indications
Neoplasms
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | ml/min | Mus musculus |
| CL | 37.0 | ml/min | Rattus norvegicus |
| CL | 31.0 | ml/min | Homo sapiens |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 51.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 15.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 15.0 | % | Rattus norvegicus |
| F | 43.0 | % | Mus musculus |
| F | 36.0 | % | Canis lupus familiaris |
| F | 44.0 | % | Macaca fascicularis |
| Fu | 0.03 | - | Mus musculus |
| Fu | 0.05 | - | Rattus norvegicus |
| Fu | 0.05 | - | Homo sapiens |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Mus musculus |
| T1/2 | 4.1 | hr | Canis lupus familiaris |
| T1/2 | 10.1 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residue... | 34596404 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of His-tagged human AKT1 expressed in baculovirus expression system u... | 34596404 |
| Molecular identity unknown | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PI3K/Akt/mTOR pathway in human MDA-MB-468 cells assessed as reduct... | 34596404 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residu... | 34596404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34596404 | 10.1021/acs.jmedchem.1c01087 | ADMET | 24 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Unchecked | 2 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | cGMP-dependent protein kinase 1 | 2 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Ribosomal protein S6 kinase beta-1 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | RAC-alpha serine/threonine-protein kinase | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Molecular identity unknown | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Aurora kinase B/Inner centromere protein | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Ribosomal protein S6 kinase alpha-4 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | cAMP-dependent protein kinase catalytic subunit PRKX | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | No relevant target | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | A549 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine