Compound Detail
CHEMBL4647810
ELIMUSERTIB Phase I
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Phase I
Basic Information
| ChEMBL ID | CHEMBL4647810 |
| Name | ELIMUSERTIB |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | YBXRSCXGRPSTMW-CYBMUJFWSA-N |
16
Targets
29
Activities
3
Assay Types
13
PK Parameters
20
Publications
2
Known Names
4
Indications
1
Mechanisms
Molecular Properties
375.4
MW (Da)
2.65
ALogP
7
HBA
1
HBD
84.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine-protein kinase ATR inhibitor | INHIBITOR | Serine/threonine-protein kinase ATR | ✓ | ✓ |
Indications
Lymphoma, Mantle-Cell Lymphoma, Non-Hodgkin Neoplasms Ovarian Neoplasms
Activity Summary
IC50 24 meas. best 9.22
Kd 3 meas. best 7.62
Ki 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.22 | 8.3 | 0.6 | 6 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 8.42 | 8.285 | 3.8 | 2 |
| ATR/ATRIP CHEMBL4106138 | IC50 | 8.15 | 7.7275 | 7.0 | 4 |
| SU-DHL-8 CHEMBL4523562 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 7.57 | 7.37 | 27.0 | 3 |
| Molecular identity unknown CHEMBL612546 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.24 | 6.24 | 580.0 | 1 |
| Serine/threonine-protein kinase RIO2 CHEMBL6000 | Kd | 6.18 | 6.18 | 660.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.833 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 58.33 | mL.min-1.kg-1 | Mus musculus |
| F | 87.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| Fu | 0.03 | - | Homo sapiens |
| Fu | 0.17 | - | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 0.17 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine