Detailed information for compound 2002252
Basic information
Technical information
- Name: Unnamed compound
- MW: 474.558 | Formula: C25H30N8O2
-
H donors: 2
H acceptors: 5
LogP: 1.42
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1[C@H]2CNC[C@H]2CN1c1ccc(nc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)N(C)C
- InChi: 1S/C25H30N8O2/c1-31(2)24(35)20-9-15-11-28-25(30-22(15)33(20)17-5-3-4-6-17)29-21-8-7-18(12-27-21)32-14-16-10-26-13-19(16)23(32)34/h7-9,11-12,16-17,19,26H,3-6,10,13-14H2,1-2H3,(H,27,28,29,30)/t16-,19-/m0/s1
- InChiKey: PUNCJUFFXSLLLA-LPHOPBHVSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 3 | Starlite/ChEMBL | No references |
| Homo sapiens | cyclin-dependent kinase 4 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 4 | 303 aa | 312 aa | 29.8 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | cell division control protein 2 homolog | 0.0053 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) | 0.1019 | 1 | 0.5 |
| Entamoeba histolytica | cell division protein kinase 2, putative | 0.0053 | 0 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0053 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0 | 0.5 |
| Plasmodium falciparum | protein kinase 5 | 0.0053 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) | 0.1019 | 1 | 0.5 |
| Trypanosoma brucei | cdc2-related kinase 3 | 0.0053 | 0 | 0.5 |
| Mycobacterium ulcerans | isocitrate lyase AceAb | 0.1019 | 1 | 0.5 |
| Echinococcus granulosus | cyclin dependent kinase 1 | 0.0053 | 0 | 0.5 |
| Mycobacterium ulcerans | isocitrate lyase Icl | 0.1019 | 1 | 0.5 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0053 | 0 | 0.5 |
| Trypanosoma cruzi | cdc2-related kinase 1 | 0.0053 | 0 | 0.5 |
| Plasmodium vivax | protein kinase Crk2 | 0.0053 | 0 | 0.5 |
| Trypanosoma brucei | cdc2-related kinase 1 | 0.0053 | 0 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0053 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0 | 0.5 |
| Leishmania major | cell division protein kinase 2,cdc2-related kinase | 0.0053 | 0 | 0.5 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0053 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0 | 0.5 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CDK, putative | 0.0053 | 0 | 0.5 |
| Mycobacterium tuberculosis | Isocitrate lyase Icl (isocitrase) (isocitratase) | 0.1019 | 1 | 0.5 |
| Echinococcus granulosus | cyclin dependent kinase 5 | 0.0053 | 0 | 0.5 |
| Trypanosoma cruzi | cdc2-related kinase 1 | 0.0053 | 0 | 0.5 |
| Giardia lamblia | Kinase, CMGC CDK | 0.0053 | 0 | 0.5 |
| Echinococcus multilocularis | cyclin dependent kinase | 0.0053 | 0 | 0.5 |
| Echinococcus multilocularis | cyclin dependent kinase 5 | 0.0053 | 0 | 0.5 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0053 | 0 | 0.5 |
| Echinococcus granulosus | cyclin dependent kinase | 0.0053 | 0 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0053 | 0 | 0.5 |
| Entamoeba histolytica | cell division protein kinase 2, putative | 0.0053 | 0 | 0.5 |
| Leishmania major | cell division related protein kinase 2,cdc2-related kinase | 0.0053 | 0 | 0.5 |
| Loa Loa (eye worm) | CMGC/CDK/CDK5 protein kinase | 0.0053 | 0 | 0.5 |
| Giardia lamblia | Kinase, CMGC CDK | 0.0053 | 0 | 0.5 |
| Trypanosoma cruzi | cdc2-related kinase 3 | 0.0053 | 0 | 0.5 |
| Echinococcus granulosus | 5'partial|cyclin dependent kinase 1 | 0.0053 | 0 | 0.5 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0053 | 0 | 0.5 |
| Trypanosoma cruzi | cdc2-related kinase 3 | 0.0053 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | < 5 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | < 5 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | = 5.5 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | = 5.5 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | = 6 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | = 6 nM | BindingDB_Patents: Biological Assay. An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision. | ChEMBL. | No reference |
| IC50 (binding) | = 10072.5 nM | IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 18028 nM | IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 20621 nM | IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay | BINDINGDB. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3691623
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.