Compound Detail
CHEMBL3301610
ABEMACICLIB 💊 Approved Drug
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💊 Approved Drug
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3301610 |
| Name | ABEMACICLIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | UZWDCWONPYILKI-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
114
Targets
295
Activities
4
Assay Types
30
PK Parameters
20
Publications
5
Known Names
20
Indications
2
Mechanisms
Molecular Properties
506.6
MW (Da)
4.94
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2017 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cyclin-dependent kinase 4 inhibitor | INHIBITOR | Cyclin-dependent kinase 4 | ✓ | ✓ |
| Cyclin-dependent kinase 6 inhibitor | INHIBITOR | Cyclin-dependent kinase 6 | ✓ | ✓ |
Indications
Breast Neoplasms Breast Neoplasms Breast Neoplasms Breast Neoplasms Neoplasms Neoplasms Carcinoma, Non-Small-Cell Lung Liposarcoma Biliary Tract Neoplasms Brain Neoplasms Breast Neoplasms, Male Carcinoma, Hepatocellular Carcinoma, Pancreatic Ductal Carcinoma, Squamous Cell Endometrial Neoplasms Genital Neoplasms, Female Glioblastoma Head and Neck Neoplasms Hemangiosarcoma Lung Neoplasms
ATC Classification
L01EF03
abemaciclib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 237 meas. best 9.59
Kd 39 meas. best 9.07
Ki 10 meas. best 9.22
EC50 9 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 9.59 | 8.7425 | 0.3 | 12 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 9.37 | 8.5067 | 0.4 | 6 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 9.34 | 8.7018 | 0.5 | 11 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 9.22 | 9.0467 | 0.6 | 3 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | Kd | 9.07 | 8.61 | 0.9 | 2 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.82 | 8.2275 | 1.5 | 8 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.72 | 8.0671 | 1.9 | 14 |
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554 | IC50 | 8.7 | 8.265 | 2.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 7.1775 | 2.0 | 8 |
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 8.62 | 8.31 | 2.4 | 2 |
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Kd | 8.47 | 7.58 | 3.3 | 2 |
| Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 8.46 | 8.175 | 3.5 | 2 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 8.42 | 7.928 | 3.8 | 10 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 8.41 | 7.855 | 3.9 | 4 |
| Unchecked CHEMBL612545 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 8.29 | 8.03 | 5.1 | 4 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Kd | 8.12 | 8.005 | 7.7 | 2 |
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.06 | 7.1725 | 8.7 | 4 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.79 | 7.635 | 16.3 | 2 |
| Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | Kd | 7.72 | 7.72 | 19.0 | 1 |
| Casein kinase II subunit alpha' CHEMBL4070 | Kd | 7.72 | 7.72 | 19.0 | 1 |
| MDA-MB-361 CHEMBL614129 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575 | IC50 | 7.69 | 7.69 | 20.6 | 1 |
| Cyclin-dependent kinase 4/6 CHEMBL3885553 | IC50 | 7.66 | 7.276 | 22.0 | 5 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376 | IC50 | 7.59 | 7.3367 | 25.4 | 3 |
| Homeodomain-interacting protein kinase 2 CHEMBL4576 | IC50 | 7.51 | 7.51 | 31.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.46 | 7.1629 | 34.6 | 7 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.46 | 6.905 | 34.5 | 4 |
| T47D CHEMBL614361 | IC50 | 7.46 | 7.15 | 34.3 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.41 | 7.19 | 39.0 | 5 |
| AarF domain-containing protein kinase 1 CHEMBL4105885 | Kd | 7.4 | 7.4 | 40.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 7.32 | 6.54 | 48.1 | 3 |
| Cyclin-dependent kinase 16 CHEMBL4597 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| Serine/threonine-protein kinase ICK CHEMBL1163126 | Kd | 7.28 | 7.28 | 53.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.28 | 6.895 | 52.2 | 4 |
| Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | Kd | 7.23 | 7.23 | 59.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.21 | 6.37 | 62.0 | 4 |
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 7.19 | 7.14 | 64.7 | 2 |
| COLO 205 CHEMBL614561 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3275.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 179.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 225.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 830.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2174.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 487.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 451.39 | ng.hr.mL-1 | Mus musculus |
| CL | 24.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 137.0 | mL.min-1.g-1 | Mus musculus |
| CL | 44.71 | mL.min-1.kg-1 | Mus musculus |
| CL | 60.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 172.13 | mL.min-1.kg-1 | Homo sapiens |
| CL | 62.91 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.96 | mL.min-1.kg-1 | Mus musculus |
| CL | 32.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 615.86 | nM | Rattus norvegicus |
| Cmax | 434.26 | nM | Mus musculus |
| Cmax | 83.5 | nM | Mus musculus |
| Cmax | 1510.04 | nM | Mus musculus |
| Cmax | 1138.94 | nM | Mus musculus |
| Cmax | 226.0 | nM | Mus musculus |
| F | 62.9 | % | Mus musculus |
| F | 78.6 | % | Mus musculus |
| F | 48.4 | % | Mus musculus |
| F | 45.0 | % | Homo sapiens |
| MRT | 7.97 | hr | Rattus norvegicus |
| T1/2 | 4.07 | hr | Rattus norvegicus |
| T1/2 | 1.483 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine