lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: RJCPRDDJRCYLDA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 288.39, ALogP 2.95, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1cc(Br)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: GSXLEAWLNVCPNP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 311.18, ALogP 2.62, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(Br)cc(OC)cc12
InChIKey: TVGPVUBYTUTCAE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 325.21, ALogP 3.01, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(Br)cc(OC)cc12
InChIKey: KCLHMLKWRCORGB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 339.23, ALogP 3.4, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cc(Br)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: HVJNFQNXQLFJHH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 325.21, ALogP 2.63, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(Br)cc(OC)cc12
InChIKey: ZWJSSEUYUULJSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 339.23, ALogP 3.02, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(Br)cc(OC)cc12
InChIKey: YBEOAQXDVQZIRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 353.26, ALogP 3.41, HBA 3, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): COc1cc(-c2ccccc2)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: ZTVQTJJYIPYWHJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(-c3ccccc3)cc(OC)cc12
InChIKey: CVTMNWQZILUNLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.41, ALogP 3.91, HBA 2, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(-c3ccccc3)cc(OC)cc12
InChIKey: FSHZXXWZGMKZSU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 4.3, HBA 2, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): COc1cc(-c2ccccc2)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: SOBHFXJHDYZLFG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): c1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: UVYFAHWMIBGHMU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.31, ALogP 3.88, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Clc1ccc2[nH]c(COc3ccccc3)nc2c1
InChIKey: ZZLSURCVZHTTQF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): c1ccc(SCc2nc3ccccc3[nH]2)cc1
InChIKey: MAXQKPNEYWTEHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.33, ALogP 3.86, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C
InChIKey: SWPBVLLEPCHDKU-BJDJZHNGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12
InChIKey: SPZXXUUDYMHBSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-QNDFHXLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: CQLRUIIRRZYHHS-LFXZADKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.53, ALogP 1.73, HBA 13, HBD 7, PSA 216.58, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: HTQBXNHDCUEHJF-XWLPCZSASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4186.64
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CUVNEENHHCPUBW-SZMVWBNQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse ICE
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.49, ALogP 0.02, HBA 7, HBD 3, PSA 166.08, QED 0.45
Compound (SMILES): [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: FCFZKAVCDNTYID-UHFFFAOYSA-M
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in CHO cells assessed as inhibition of PMA-induced hydrogen peroxide production pretreated for 15 mins followed by PMA stimulation and measured after 10 mins by Amplex Red based fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccc2)c1O
InChIKey: SDUJCHJWBKZEPC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Reversible inhibition of CPM binding to nonacylated N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells measured after 1 to 24 hrs by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.35, ALogP 3.04, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): c1ccc2c(c1)[nH]c1ccccc12
InChIKey: UJOBWOGCFQCDNV-UHFFFAOYSA-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 167.21, ALogP 3.32, HBA 0, HBD 1, PSA 15.79, QED 0.53
Compound (SMILES): C1=Cc2ccccc2Nc2ccccc21
InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 193.25, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NXBNYUSXDBHELA-DHZHZOJOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NSBRMLGDDBWATL-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 226.24, ALogP -1.13, HBA 4, HBD 4, PSA 121.1, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC
InChIKey: MFLSRHQHCDTOGH-VQHVLOKHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccc1O
InChIKey: RTGXXLFEOHIIBM-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: ZWTDXYUDJYDHJR-QHHAFSJGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1
InChIKey: QIUYUYOXCGBABP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: YLZYAUCOYZKLMA-SJCJKPOMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 0, PSA 46.15, QED 0.81
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIKey: HKQYGTCOTHHOMP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-KESSSICBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: XRYVAQQLDYTHCL-CMJOXMDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.49, ALogP 5.31, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccc2)n1
InChIKey: ZVXHXOUWEKSRTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.4, ALogP 3.9, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCc1ccc(O)c(/N=C/c2cccc(C)c2O)c1
InChIKey: CCXFQMZSQXHYKQ-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.32, ALogP 3.72, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): CCNC(=O)c1c(N)sc2c1CCCCC2
InChIKey: OAPRCRIUXLGPCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.12, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1
InChIKey: GLJKSGRGQVRXNX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.31, ALogP 4.06, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(O)ccc1O
InChIKey: BGNXCDMCOKJUMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: WYBGJFMKGROIBY-PMACEKPBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 603.6, ALogP 0.1, HBA 11, HBD 8, PSA 254.41, QED 0.07
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NO)C(=O)O)cc1
InChIKey: QHQOEZXEZMHMER-SFTDATJTSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 616.64, ALogP 0.42, HBA 12, HBD 7, PSA 251.67, QED 0.08
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(CO)cc1
InChIKey: GNQJQTSRHDQFTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.34, ALogP 2.94, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1cccc2[nH]c3ccccc3c(=O)c12
InChIKey: NSKBTSFWBPFPMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.69, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(O)cc12
InChIKey: IQJICBDZRSNSEJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.22, ALogP 2.39, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
InChIKey: OSFCMRGOZNQUSW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 563.65, ALogP 5.56, HBA 6, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): COc1ccccc1CNCCCCCCN1CCC(CCC2CCN(CCCCCCNCc3ccccc3OC)CC2)CC1
InChIKey: JCBGAEQLPPOPDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 634.99, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.12
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)C3[C@H](O)C21.[I-]
InChIKey: PAWMGXIJYPYCIU-WQMPYENHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.48, ALogP -0.2, HBA 8, HBD 6, PSA 178.38, QED 0.26
Compound (SMILES): O=C(O)c1cc(O)ccc1O
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1ccccc1
InChIKey: UYHCMAZIKNVDSX-UXBLZVDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.25, ALogP 0.85, HBA 2, HBD 2, PSA 50.41, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1
InChIKey: TUNWURMRBJWUFJ-IZZDOVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 209.27, ALogP 0.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/NC(N)=S)cc1
InChIKey: MUDHKEQEBJQRRG-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 222.32, ALogP 0.92, HBA 3, HBD 2, PSA 53.65, QED 0.45
Compound (SMILES): NC(=S)N/N=C/c1ccccc1O
InChIKey: OHNSRYBTSVDDKA-BJMVGYQFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: IKDRFCOUGSBGNI-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): O=C(c1ccccc1F)C(O)c1ccccc1F
InChIKey: XQFHNDNXOUWJPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1cccc(F)c1)C(O)c1cccc(F)c1
InChIKey: AELVPDSJUJGTJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1
InChIKey: VGZHWXAFILGMSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1F)C(O)c1ccc(F)cc1F
InChIKey: MOZRQJUPHVESBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1c(F)cccc1F)C(O)c1c(F)cccc1F
InChIKey: JVCMBBUYARXRIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1)C(O)c1ccc(F)c(F)c1
InChIKey: VPCIITRKAXBIRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1F)C(O)c1cccc(F)c1F
InChIKey: PYTAIIXDDDIUHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)ccc1F)C(O)c1cc(F)ccc1F
InChIKey: DMPZBXMNYCXAQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)C(O)c1cc(F)cc(F)c1
InChIKey: RDAYGBPKZORYGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1F)C(O)c1cc(F)cc(F)c1F
InChIKey: FWTYPBLNNIDCIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1F)C(O)c1ccc(F)c(F)c1F
InChIKey: ICSVRGYUGLAIDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)C(O)c1cc(F)c(F)c(F)c1
InChIKey: BBOPAMQNZSQMGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIKey: YXRXAFBHYVJYJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C(O)c1cccc(C(F)(F)F)c1
InChIKey: MQIGCVRNAYRHGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccccc1F)c1ccccc1F
InChIKey: UWQCHLREAXYCBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIKey: NIOZEPOIIGVTTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: GMRRDQVLRFWXPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)cccc1F)c1c(F)cccc1F
InChIKey: ZQTHCEAXUHQYSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIKey: IBDJXLAQEHPROM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F
InChIKey: LJRGNWLITYAYFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cc(F)ccc1F)c1cc(F)ccc1F
InChIKey: IWSRHXHMXUIXCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)ccc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: NHBDBTHCQQXYBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: KLUCLGJNULKHIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1F
InChIKey: PWUSEBWVFQBDEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WHTKSZOXPDAVMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: XWTNELOXRFBDSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YDUWLXNCMCEQPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJQCPAGMVUTFCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: YOIAYYXMWTYUAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CKDALLRCYSNSRF-JKSUJKDBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FZQMRWTUMFXQNY-ZWKOTPCHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1
InChIKey: YPZGDVOCTNSNRN-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HDPKXGPZKXRUAV-ZWKOTPCHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccs4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: UIAXVFLURTXSJC-DLBZAZTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 453.57, ALogP 3.56, HBA 8, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: LHLZWQUFUNHDHT-VQTJNVASSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.54, ALogP 3.5, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QYZCYYQLUANKGJ-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.48, ALogP 2.06, HBA 9, HBD 2, PSA 122.75, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DUIPPPAQSCDKSG-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 303.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.52, ALogP 2.74, HBA 9, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XRLIPUSFUDXFGS-RMKNXTFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 347.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.57, ALogP 3.77, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)c(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CCIOQSAJAUYKQV-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 550.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 563.56, ALogP 3.91, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZJNFEMRGXMBKA-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 783.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.58, ALogP 3.63, HBA 9, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QVVKYQOIYUSEGU-VQHVLOKHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 528.57, ALogP 3.03, HBA 10, HBD 2, PSA 135.64, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(Cl)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CYNKFMRSHNIJPN-RMKNXTFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 178.8 nM (pChEMBL 6.75)
Descriptors: MW 562.03, ALogP 4.29, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NZFPJFMKRLAGLA-VMPITWQZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.61, ALogP 3.69, HBA 10, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SULRERSGIWVFEH-JXMROGBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.61, ALogP 3.64, HBA 10, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(C)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FWQHTPQAWDKGBW-JXMROGBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 612.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.61, ALogP 3.94, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: SLZOGARBQLIHCR-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.31, ALogP 4.33, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1OC
InChIKey: ASOPRZPYNIPJKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 mM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.5, ALogP 3.22, HBA 10, HBD 1, PSA 118.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1OC
InChIKey: TXBSQQYNCZSLPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.47, ALogP 3.21, HBA 9, HBD 1, PSA 108.87, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1OC
InChIKey: FFURJOHMJXGVNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: LUNFWPKHPVTQAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 expressed in insect microsome after 30 mins
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.61, ALogP 4.41, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: LYPHFRXCVAZTEC-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 expressed in insect microsome after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.71, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.21
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: KFUYKTYUJHLOPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect microsome after 15 mins
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 661.76, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 256.35, ALogP 2.09, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: VKPCXCHYSBVEMW-HCGLCNNCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against human SW620 cells by soft agar assay
Measurement: EC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.55, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: FTEBJMPQIWYFGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against human SW620 cells by soft agar assay
Measurement: EC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.52, ALogP 5.35, HBA 4, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CFIWWTUUSMMDDA-IQRKPKHNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 936.07, ALogP -0.11, HBA 12, HBD 12, PSA 370.05, QED 0.05
Compound (SMILES): COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
InChIKey: XHBZOAYMBBUURD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.27, ALogP 2.53, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12
InChIKey: BMZFZTMWBCFKSS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Binding affinity to PFKFB3 (unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against kappa opioid receptor in Chinese hamster ovary membranes
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: HEIQNYAVPBPIJD-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against kappa opioid receptor in Chinese hamster ovary membranes
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.56, ALogP 4.74, HBA 4, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: HEUGOTHWUMOSSR-FBBABVLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding after 60 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 339.48, ALogP 3.65, HBA 2, HBD 2, PSA 58.36, QED 0.88