| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2008 | 25 | Yes |
Popular Name: AT-7519 AT-7519
Find On: PubMed — Wikipedia — Google
CAS Numbers: 844442-38-2 , 902135-89-1 , 902135-91-5 , [844442-38-2] , [902135-91-5]
1H-Pyrazole-3-carboxamide, 4-[(2,6-dichlorobenzoyl)amino]-N-4-piperidinyl-, hydrochloride (1:1)
4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.65 | 3.26 | -49.08 | 5 | 7 | 1 | 103 | 383.259 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.67e-02 g/l | DrugBank-experimental |
| Target | CDK | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1-3-E | Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 190 | 0.38 | Binding ≤ 10μM |
| CDK2-3-E | Cyclin-dependent Kinase 2 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 47 | 0.41 | Binding ≤ 10μM |
| CDK4-2-E | Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 67 | 0.40 | Binding ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 82 | 0.40 | Functional ≤ 10μM |
| Z81034-3-O | A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other | Other | 350 | 0.36 | Functional ≤ 10μM |
| Z80291-2-O | MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other | Other | 980 | 0.34 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 190 | 0.38 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 47 | 0.41 | Binding ≤ 1μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 67 | 0.40 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 190 | 0.38 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 47 | 0.41 | Binding ≤ 10μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 67 | 0.40 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 350 | 0.36 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 82 | 0.40 | Functional ≤ 10μM |
| Z80291 | Z80291 | MRC5 (Embryonic Lung Fibroblast Cells) | 980 | 0.34 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the pre-replicative complex | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| CDK-mediated phosphorylation and removal of Cdc6 | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin B2 mediated events | |
| Cyclin D associated events in G1 | |
| Cyclin E associated events during G1/S transition | |
| Depolymerisation of the Nuclear Lamina | |
| DNA Damage/Telomere Stress Induced Senescence | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| Meiotic recombination | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Oncogene Induced Senescence | |
| Orc1 removal from chromatin | |
| Oxidative Stress Induced Senescence | |
| p53-Dependent G1 DNA Damage Response | |
| Phosphorylation of Emi1 | |
| Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 | |
| Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com | |
| Phosphorylation of the APC/C | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Recruitment of NuMA to mitotic centrosomes | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RMTs methylate histone arginines | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Transcriptional regulation of white adipocyte differentiation | |
| Ubiquitin-dependent degradation of Cyclin D1 |
No pre-computed analogs available. Try a structural similarity search.