Compound Detail
CHEMBL3685329
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Basic Information
| ChEMBL ID | CHEMBL3685329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMOLIOJAWRTIV-OAHLLOKOSA-N |
6
Targets
7
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.24
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | ml/min | Mus musculus |
| CL | 29.0 | ml/min | Rattus norvegicus |
| CL | 21.0 | ml/min | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| F | 33.0 | % | Mus musculus |
| Fu | 0.22 | - | Mus musculus |
| Fu | 0.23 | - | Rattus norvegicus |
| Fu | 0.15 | - | Homo sapiens |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 0.6 | nM | 9.22 | Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plate... | - |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 0.6 | nM | 9.22 | 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 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residu... | 34596404 |
| Molecular identity unknown | IC50 | = | 45.0 | nM | 7.35 | Inhibition of PI3K/Akt/mTOR pathway in human MDA-MB-468 cells assessed as reduct... | 34596404 |
| MDA-MB-468 | IC50 | = | 197.0 | nM | 6.71 | Antiproliferative activity against human MDA-MB-468 cells incubated for 96 hrs b... | 34596404 |
| Cytochrome P450 2C9 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of CYP2C9 (unknown origin) | 34596404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34596404 | 10.1021/acs.jmedchem.1c01087 | ADMET | 11 |
| 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 | MDA-MB-468 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | No relevant target | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Cytochrome P450 2C9 | 1 |
| 34596404 | 10.1021/acs.jmedchem.1c01087 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine