lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor alpha.
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity in transcriptional activation assay in SH-SY5Y neuroblastoma cells expressing Estrogen receptor beta
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from Estrogen receptor alpha
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escherichia coli
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human SHBG
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha receptor by liquid scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 21.04 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.4581 nM (pChEMBL 9.34000015258789)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.773 nM (pChEMBL 8.5600004196167)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluorescence-labeled 17beta-estradiol binding to ERalpha receptor after 2 hrs by fluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of ERbeta receptor expressed in CHO-K1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88446
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT3-expressing HRPE cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT2-expressing HRPE cells
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) by cell-based assay
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of recombinant human C-terminal His6-tagged TPO (15 to 839 residues) expressed in baculovirus infected insect cells assessed as reduction in H2O2-catalyzed 3,5-iodo tyrosine formation using 3-iodotyrosine and potassium iodide preincubated for 10 mins followed by 3,5-iodo tyrosine/potassium iodide/H2O2 addition and measured after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.24, ALogP 0.91, HBA 6, HBD 2, PSA 102.6, QED 0.71
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIKey: YPCZZHQNKFJAOP-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 574.67, ALogP 5.05, HBA 7, HBD 2, PSA 106.56, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OXIJPFTXSOSKGQ-BLFWRVEASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 724.82, ALogP -0.3, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: KYRVGEKZJIYJKZ-YJYFDTPRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 937.12, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FWQGDGPDBUUACD-OKDNLZPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 752.88, ALogP 0.48, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: HFOVGZDAQJHROY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 390.47, ALogP 3.92, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1cccc2ccccc12
InChIKey: GUIFHQSZBXGPLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.44, ALogP 3.04, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): C/C=C/c1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-AATRIKPKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase after 30 mins
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 208.26, ALogP 2.75, HBA 3, HBD 0, PSA 27.69, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: LEWMAZXEBPMBSY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: ROMGJVVZNVJOPW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NO
InChIKey: USQRZPGPLTUIHD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 217.2, ALogP 0.05, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=S(=O)(NO)c1cccc(C(F)(F)F)c1
InChIKey: ZQFMPAUDTOJXIB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 241.19, ALogP 1.37, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): NNC(=O)[C@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: SVNSNKFQLBXSEH-ISSPZXTRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 781.92, ALogP 0.17, HBA 8, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UTARRQKZBUCQBR-ISPDCEQMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 861.96, ALogP -0.85, HBA 9, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-LDVAZLSXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1ccc(S(=O)(=O)NO)cc1
InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 187.22, ALogP 0.66, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)NO
InChIKey: GJCGJVYGHHRTHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 140.16, ALogP -1.23, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
InChIKey: YNYVAXYTOIAEND-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=S(=O)(NO)c1ccc(I)cc1
InChIKey: YNOGLIGOUAHYJD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 299.09, ALogP 0.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO
InChIKey: ULQWKETUACYZLI-QNEBEIHSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.56, ALogP 5.46, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1
InChIKey: UYGXLIUFUDWVHR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: HHJKMUMZRIIHIU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.3, ALogP 1.58, HBA 4, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WMMWJBFBADMJIK-ZQKWFRRKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 781.92, ALogP -0.4, HBA 8, HBD 10, PSA 294.8, QED 0.06
Compound (SMILES): O=c1cccccc1O
InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 122.12, ALogP 0.75, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OQIKSFAMWBMLCU-NVCPMKERSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 823.96, ALogP -0.22, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: UIBGOVKOYKPDFL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 230.25, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(F)cc1
InChIKey: BLBYFZDCNCBJTH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 191.18, ALogP 0.49, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccccc1)NO
InChIKey: AUBKGBIPPZSEKF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 187.22, ALogP 0.5, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KTJYZIRNJPDNBW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.11, ALogP 1.72, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=S(=O)(NO)C(Cl)(Cl)Cl
InChIKey: ACUCWGGAKLORQX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.46, ALogP 0.62, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: DAWDAGQDTYQILT-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.41, ALogP 1.3, HBA 9, HBD 5, PSA 193.55, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NO)c(C)c1
InChIKey: RRPKGUUYTHFUPN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 215.27, ALogP 1.28, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1N
InChIKey: LSHFFFVFHVCTTH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.23, ALogP -0.06, HBA 5, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): O=S(=O)(NO)C(F)(F)F
InChIKey: RFJAQRMGTCPTHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP -0.19, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: RQJAUJZEWQYMCU-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.46, ALogP 0.46, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): Cc1c2cnc3nc(N)nc(O)c3c2c(C)n1C
InChIKey: WNAFKDMXNUMRHW-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as substrate
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 243.27, ALogP 1.42, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MFNPKZBKWKGSLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immune assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.44, ALogP 3.73, HBA 5, HBD 5, PSA 101.82, QED 0.35
Compound (SMILES): CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: XFQWSJOXRAVFGY-YQEGVIHVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 794.96, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.06
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAPHEYPJGISJNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.43, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XSOOLQYDISZIKZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 515.14, ALogP 4.26, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): COc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LKRXQZIHVMYTOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.46, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.79