| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 21 | Yes |
Popular Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea 1-(3-tert-butyl-1-methylpyrazol-…
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CAS Number: 432042-02-9
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(4-chlorophenyl)urea
| 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) | 4.34 | 7.43 | -11.96 | 2 | 5 | 0 | 59 | 306.797 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.34 | 7.49 | -32.17 | 3 | 5 | 1 | 60 | 307.805 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.31e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK11-1-E | MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 350 | 0.43 | Binding ≤ 10μM |
| MK12-1-E | MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic | Eukaryotes | 350 | 0.43 | Binding ≤ 10μM |
| MK13-1-E | MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 350 | 0.43 | Binding ≤ 10μM |
| MK14-1-E | MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5850 | 0.35 | Binding ≤ 10μM |
| MK11-1-E | MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5900 | 0.35 | Functional ≤ 10μM |
| MK12-1-E | MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5900 | 0.35 | Functional ≤ 10μM |
| MK13-1-E | MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5900 | 0.35 | Functional ≤ 10μM |
| MK14-1-E | MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5900 | 0.35 | Functional ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 5900 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 350 | 0.43 | Binding ≤ 1μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 350 | 0.43 | Binding ≤ 1μM |
| MK13_HUMAN | O15264 | MAP Kinase P38 Delta, Human | 350 | 0.43 | Binding ≤ 1μM |
| MK12_HUMAN | P53778 | MAP Kinase P38 Gamma, Human | 350 | 0.43 | Binding ≤ 1μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 1152 | 0.40 | Binding ≤ 10μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 350 | 0.43 | Binding ≤ 10μM |
| MK13_HUMAN | O15264 | MAP Kinase P38 Delta, Human | 350 | 0.43 | Binding ≤ 10μM |
| MK12_HUMAN | P53778 | MAP Kinase P38 Gamma, Human | 350 | 0.43 | Binding ≤ 10μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 5900 | 0.35 | Functional ≤ 10μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 5900 | 0.35 | Functional ≤ 10μM |
| MK13_HUMAN | O15264 | MAP Kinase P38 Delta, Human | 5900 | 0.35 | Functional ≤ 10μM |
| MK12_HUMAN | P53778 | MAP Kinase P38 Gamma, Human | 5900 | 0.35 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 5900 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Activation of PPARGC1A (PGC-1alpha) by phosphorylation | |
| Activation of the AP-1 family of transcription factors | |
| ADP signalling through P2Y purinoceptor 1 | |
| CDO in myogenesis | |
| DSCAM interactions | |
| ERK/MAPK targets | |
| KSRP destabilizes mRNA | |
| NOD1/2 Signaling Pathway | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| Platelet sensitization by LDL | |
| VEGFA-VEGFR2 Pathway |
