Compound Detail
CHEMBL3545308
ROCILETINIB 🧪 Phase III
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🧪 Phase III
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3545308 |
| Name | ROCILETINIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | HUFOZJXAKZVRNJ-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
21
Targets
127
Activities
4
Assay Types
4
PK Parameters
20
Publications
5
Known Names
2
Indications
1
Mechanisms
Molecular Properties
555.6
MW (Da)
4.78
ALogP
8
HBA
3
HBD
111.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Epidermal growth factor receptor erbB1 inhibitor | INHIBITOR | Epidermal growth factor receptor | ✓ | ✓ |
Indications
Carcinoma, Non-Small-Cell Lung Neoplasms
ATC Classification
L01EB05
rociletinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 101 meas. best 8.89
Kd 13 meas. best 8.85
Ki 7 meas. best 8.78
EC50 6 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.89 | 7.498 | 1.3 | 59 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 8.85 | 7.5125 | 1.4 | 4 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.78 | 8.0543 | 1.6 | 7 |
| HEK293 CHEMBL614818 | IC50 | 8.14 | 8.03 | 7.2 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 6.9657 | 9.0 | 7 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.64 | 6.9938 | 23.0 | 8 |
| HCC827 CHEMBL4296422 | IC50 | 7.51 | 7.51 | 31.0 | 3 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 7.35 | 6.6867 | 45.0 | 3 |
| HCC827 CHEMBL4296422 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| Receptor tyrosine-protein kinase erbB-3 CHEMBL5838 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 7.08 | 6.825 | 84.0 | 2 |
| NCI-H1975 CHEMBL614348 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.86 | 5.98 | 137.0 | 3 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334 | Kd | 6.54 | 6.54 | 289.0 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | Kd | 6.54 | 6.54 | 288.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | Kd | 6.36 | 6.36 | 433.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.35 | 6.35 | 450.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 6.26 | 6.26 | 547.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.19 | 5.7683 | 641.0 | 6 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | Kd | 6.19 | 6.19 | 651.0 | 1 |
| Tyrosine-protein kinase Fer CHEMBL3982 | Kd | 5.96 | 5.96 | 1110.0 | 1 |
| Tyrosine-protein kinase Fes/Fps CHEMBL5455 | Kd | 5.92 | 5.92 | 1194.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.78 | 5.78 | 1660.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.49 | 5.3225 | 3240.0 | 4 |
| COS-7 CHEMBL614564 | IC50 | 5.13 | 5.13 | 7390.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.87 | 4.87 | 13533.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.0 | mL.min-1.g-1 | Mus musculus |
| CL | 5.1 | mL.min-1.g-1 | Homo sapiens |
| F | 65.0 | % | Mus musculus |
| Fu | 0.01 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine