UCSF

ZINC08214489

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) 2.75 -1.53 -50.29 0 8 -1 103 383.417 5

Vendor Notes

Note Type Comments Provided By
Indications antimalerial KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP073035a NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP073035a NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102013-1-O Plasmodium Malariae (cluster #1 Of 2), Other Other 3 0.44 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z102116-2-O Toxoplasma Gondii RH (cluster #2 Of 2), Other Other 213 0.35 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.42 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.44 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1800 0.30 Functional ≤ 10μM
Z80672-1-O ADR5000 Cell Line (cluster #1 Of 1), Other Other 1200 0.31 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 4580 0.28 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2900 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80672 Z80672 ADR5000 Cell Line 1200 0.31 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1800 0.30 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.68 0.48 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1 0.47 Functional ≤ 10μM
Z102013 Z102013 Plasmodium Malariae 1.77 0.45 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 0.39 0.49 Functional ≤ 10μM
Z81338 Z81338 T-cells 4580 0.28 Functional ≤ 10μM
Z102116 Z102116 Toxoplasma Gondii RH 213 0.35 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 2900 0.29 ADME/T ≤ 10μM

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