Compound Detail
CHEMBL2177390
IPATASERTIB 🧪 Phase III
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
🧪 Phase III
CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2177390 |
| Name | IPATASERTIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | GRZXWCHAXNAUHY-NSISKUIASA-N |
20
Targets
47
Activities
3
Assay Types
5
PK Parameters
20
Publications
4
Known Names
14
Indications
1
Mechanisms
Molecular Properties
458.0
MW (Da)
3.10
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.69
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 | Serine/threonine-protein kinase AKT | ✓ | ✓ |
Indications
Breast Neoplasms Breast Neoplasms Neoplasms Neoplasms Prostatic Neoplasms Triple Negative Breast Neoplasms Carcinoma, Non-Small-Cell Lung Multiple Myeloma Ovarian Neoplasms Ovarian Neoplasms Prostatic Neoplasms, Castration-Resistant Stomach Neoplasms Stomach Neoplasms Endometrial Neoplasms
Activity Summary
IC50 38 meas. best 8.89
EC50 6 meas. best 6.66
Kd 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 9.19 | 9.19 | 0.6 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.89 | 8.3075 | 1.3 | 8 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.42 | 7.748 | 3.8 | 5 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 8.1 | 7.86 | 8.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.72 | 6.3325 | 19.0 | 4 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Kd | 7.46 | 7.46 | 35.0 | 1 |
| cGMP-dependent protein kinase 1 CHEMBL4273 | IC50 | 7.16 | 7.085 | 69.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
| ZR-75-1 CHEMBL614393 | EC50 | 6.66 | 6.66 | 219.0 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 6.58 | 6.58 | 265.2 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.57 | 6.57 | 268.0 | 1 |
| RL95-2 CHEMBL2366168 | IC50 | 6.48 | 6.48 | 331.1 | 1 |
| T47D CHEMBL614361 | IC50 | 6.48 | 6.48 | 327.8 | 1 |
| T47D CHEMBL614361 | EC50 | 6.35 | 6.35 | 443.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 6.18 | 6.18 | 661.0 | 1 |
| TOV21G CHEMBL4630716 | IC50 | 6.15 | 6.15 | 715.2 | 1 |
| C-33-A CHEMBL2366313 | IC50 | 6.14 | 6.14 | 726.0 | 1 |
| AN3-CA CHEMBL1075392 | EC50 | 6.03 | 6.03 | 925.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.0 | 5.725 | 1000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| ZR-75-1 CHEMBL614393 | IC50 | 5.88 | 5.88 | 1316.0 | 1 |
| BT-474 CHEMBL614529 | EC50 | 5.62 | 5.62 | 2371.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.3 | 5.3 | 5036.0 | 1 |
| KU-19-19 CHEMBL1075483 | EC50 | 4.62 | 4.62 | 24037.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.65 | hr | Homo sapiens |
| T1/2 | 3.85 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22934575 | 10.1021/jm301024w | MCF7 | 6 |
| 22934575 | 10.1021/jm301024w | Unchecked | 6 |
| 22934575 | 10.1021/jm301024w | RAC-alpha serine/threonine-protein kinase | 6 |
| 22934575 | 10.1021/jm301024w | Mus musculus | 6 |
| 22934575 | 10.1021/jm301024w | PC-3 | 5 |
| 22934575 | 10.1021/jm301024w | cGMP-dependent protein kinase 1 | 4 |
| 30996949 | 10.1039/c8sc05212c | ADMET | 4 |
| 22934575 | 10.1021/jm301024w | Plasma | 4 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | Unchecked | 3 |
| 22934575 | 10.1021/jm301024w | BT-474 | 3 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | Huh-7 | 3 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22934575 | 10.1021/jm301024w | No relevant target | 1 |
| 22934575 | 10.1021/jm301024w | RAC-beta serine/threonine-protein kinase | 1 |
| 22934575 | 10.1021/jm301024w | RAC-gamma serine/threonine-protein kinase | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine