Compound Detail
CHEMBL2103840
DINACICLIB 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL2103840 |
| Name | DINACICLIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | PIMQWRZWLQKKBJ-SFHVURJKSA-N |
75
Targets
208
Activities
4
Assay Types
2
PK Parameters
20
Publications
5
Known Names
12
Indications
4
Mechanisms
Molecular Properties
396.5
MW (Da)
2.28
ALogP
7
HBA
2
HBD
92.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cyclin-dependent kinase 1 inhibitor | INHIBITOR | Cyclin-dependent kinase 1 | ✓ | ✓ |
| Cyclin-dependent kinase 2 inhibitor | INHIBITOR | Cyclin-dependent kinase 2 | ✓ | ✓ |
| Cyclin-dependent kinase 5 inhibitor | INHIBITOR | Cyclin-dependent kinase 5 | ✓ | ✓ |
| Cyclin-dependent kinase 9 inhibitor | INHIBITOR | Cyclin-dependent kinase 9 | ✓ | ✓ |
Indications
Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myeloid, Acute Multiple Myeloma Precursor Cell Lymphoblastic Leukemia-Lymphoma Breast Neoplasms Breast Neoplasms, Male Leukemia, Lymphoid Leukemia, Prolymphocytic Lymphoma, Non-Hodgkin Melanoma Neoplasms Pancreatic Neoplasms
Activity Summary
IC50 179 meas. best 9.0
Kd 24 meas. best 8.52
Ki 4 meas. best 9.0
EC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 9.0 | 8.4681 | 1.0 | 21 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 9.0 | 8.8468 | 1.0 | 22 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 9.0 | 8.3178 | 1.0 | 18 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 7.9962 | 1.0 | 13 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 9.0 | 8.3 | 1.0 | 3 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 9.0 | 8.5467 | 1.0 | 3 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 9.0 | 8.8595 | 1.0 | 19 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 9.0 | 8.0543 | 1.0 | 7 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 8.7 | 8.58 | 2.0 | 4 |
| OCI-Ly7 CHEMBL4523564 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.57 | 8.12 | 2.7 | 8 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 8.52 | 7.6 | 3.0 | 3 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Chromodomain-helicase-DNA-binding protein 4 CHEMBL4105742 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 8.52 | 8.0233 | 3.0 | 3 |
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 8.47 | 8.41 | 3.4 | 2 |
| MM1.S CHEMBL4296471 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| CDK9/Cyclin T CHEMBL5291961 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| HOS-TE85 CHEMBL614038 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| U-266 CHEMBL2366315 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| SK-UT-1 CHEMBL2366316 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.22 | 7.96 | 6.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.22 | 8.135 | 6.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Heat shock factor protein 1 CHEMBL5869 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| SW872 CHEMBL2366302 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| SUD4 CHEMBL613711 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| T47D CHEMBL614361 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| U2932 CHEMBL4296507 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.96 | 7.925 | 11.0 | 2 |
| A673 CHEMBL614517 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 7.93 | 7.93 | 11.8 | 1 |
| HeLa CHEMBL399 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| JeKo-1 CHEMBL4296445 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Maver1 CHEMBL4483260 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Kd | 7.74 | 7.395 | 18.4 | 2 |
| HT CHEMBL2366130 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cyclin-dependent kinase 13 CHEMBL1795192 | Kd | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 150.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine