UCSF

ZINC23359218

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 37 No

Popular Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(2-dimethylaminoethyl)piperazin-1-yl]-3,4-dihydropyri 5-(2-chlorophenyl)-1-(2,6-dichlo…

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Physical Representations

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) 5.81 13.64 -48.9 2 8 1 69 561.925 6 ↓
Hi High (pH 8-9.5) 5.81 11.11 -15.15 1 8 0 68 560.917 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 100 0.26 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 2 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 0.5 0.35 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 0.5 0.35 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 100 0.26 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2.3 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )