lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1
InChIKey: PBRISAFILDFQFS-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 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: PZHBCHHGPFRDTL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.23, ALogP 2.99, HBA 5, HBD 1, PSA 95.19, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCCC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: OJEXZTOASHOTIX-WOJBJXKFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 308.42, ALogP 5.19, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: TZIJEHNHNLJSSH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 253.31, ALogP 3.14, HBA 4, HBD 1, PSA 55.29, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: RETREZSKHMFVCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.28, ALogP 4.11, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: IQYADSABMIDDAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: JUJFWWLHZVXWIN-BNDYYXHWSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 539.52, ALogP -0.82, HBA 13, HBD 2, PSA 208.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: FBBVGKUOXFKGAI-CXTNEJHOSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 413.41, ALogP -2.53, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: VUXRRCDVCVRCFC-ZRNYENFQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.51, ALogP -0.39, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OZAWJTGBWLTNPL-MQYQWHSLSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.4, ALogP -2.11, HBA 11, HBD 4, PSA 187.09, QED 0.39
Compound (SMILES): COc1cc(C)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: UIFGNUAKYFTKEG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 246.31, ALogP 2.16, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: NNMIRFWFPXYTHO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 260.34, ALogP 2.55, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: KNBHYERXCSUCDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 274.36, ALogP 2.94, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cc(C)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: QUPBATMCRZDEBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 260.34, ALogP 2.17, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: CEODAXGMKGFRFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 274.36, ALogP 2.56, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: RJCPRDDJRCYLDA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(-c3ccccc3)cc(OC)cc12
InChIKey: VHQWCBJKDZMMTD-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(-c3ccccc3)cc(OC)cc12
InChIKey: XTRBNMRMPVWTCO-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 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.46, ALogP 4.31, HBA 3, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): c1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: UVYFAHWMIBGHMU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.31, ALogP 3.88, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.93, ALogP 2.94, HBA 9, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MOFKVWKHBJPHSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510, ALogP 4.23, HBA 9, HBD 2, PSA 125.59, QED 0.34
Compound (SMILES): Clc1ccc2[nH]c(COc3ccccc3)nc2c1
InChIKey: ZZLSURCVZHTTQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6226 nM (pChEMBL 5.210000038146973)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: KEUUTBKQXWXFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.41, ALogP 1.62, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: QIYYNXDEQKBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.96, ALogP 1.4, HBA 10, HBD 4, PSA 156.92, QED 0.16
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DBKUHLGRJZFKQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 543.03, ALogP 2.7, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: QYCAOWUXVAQWNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 6342 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.99, ALogP 1.33, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): c1ccc(SCc2nc3ccccc3[nH]2)cc1
InChIKey: MAXQKPNEYWTEHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.33, ALogP 3.86, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CNNQBAXDFGTALM-KKMKTNMSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 603.52, ALogP 3.78, HBA 10, HBD 3, PSA 143.26, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: SLKSRHOPMDATBX-RPPGKUMJSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.07, ALogP 3.56, HBA 10, HBD 3, PSA 143.26, QED 0.15
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
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: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.53, ALogP 1.73, HBA 13, HBD 7, PSA 216.58, QED 0.12
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), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.49, ALogP 0.02, HBA 7, HBD 3, PSA 166.08, QED 0.45
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: CYSVWWKUFVYDKU-SOOSJGDTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.44, ALogP -0.13, HBA 7, HBD 3, PSA 137.93, QED 0.44
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DXXBCUNHPRDBPM-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 0.48, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DOODRBLVSRYGPT-CFMHULJUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.48, ALogP 0.54, HBA 7, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: KDNLIZPYTNRPDB-QKBJIULESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP -0.68, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC=CCN(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)c1
InChIKey: SLGABFRYGUXTAX-HGUAOMBGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP -0.67, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: BVJPYRNBJAYLGE-QKBJIULESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.39, ALogP 0.34, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cccc(Cl)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHBANUFEZLBSNC-QKBJIULESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP -0.02, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cc(Cl)ccc2Cl)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: YAXZZOWMNVKCTF-QKBJIULESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.28, ALogP 0.63, HBA 6, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: CBORVVSGKICHTH-PKTPTRIFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): C[C@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: CBORVVSGKICHTH-MMZZENOVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): CC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YQZRHLUUJJGANG-QHEXFSSWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 2688 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC(CO)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: GLJXUMWCEIUJCI-QHEXFSSWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.48, ALogP -0.16, HBA 7, HBD 4, PSA 145.27, QED 0.34
Compound (SMILES): O=C(CN1CC(CSCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: MFLPCWJZGMOISU-WKEDTZOBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 573.67, ALogP 2.78, HBA 7, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): O=C(CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHEDPKWYVCBBNQ-WKEDTZOBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.62, ALogP 1.64, HBA 7, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: UIYYZKYDLKUXII-IGSIKQDTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 606.66, ALogP 0.83, HBA 8, HBD 4, PSA 171.21, QED 0.2
Compound (SMILES): O=C(CN1CC(CNC(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DXEWLXOQDLTJTP-PIMKWFGFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.6, ALogP 1.28, HBA 7, HBD 4, PSA 154.14, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YEUTYABUIBVFMW-OKHJTSFASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): COc1cccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)c1
InChIKey: VURUGTWAAZWTEC-URFMBUMFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)cc1
InChIKey: ZJOMIVVGRLRQHB-URFMBUMFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: FCFZKAVCDNTYID-UHFFFAOYSA-M
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
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: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.25, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O
InChIKey: ZKBILMWSVPPRAT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NXBNYUSXDBHELA-DHZHZOJOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 5623.4 nM (pChEMBL 5.25)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
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: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 79432.8 nM (pChEMBL 4.099999904632568)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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)NO)C(=O)O)cc1
InChIKey: YUQBNZUBNMWBAQ-ZDUSSCGKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 469.46, ALogP -0.31, HBA 11, HBD 6, PSA 222.57, QED 0.18
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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(C(O)C(F)(F)F)cc1
InChIKey: YKHCWWRCGHFHFR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.34, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: DKJFEFWRUFUJLQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(CC(F)(F)F)C(F)(F)F)cc1
InChIKey: WGEBFTQNSAJNQB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.36, ALogP 5.15, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: REGGUSMKWKQUJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.42, ALogP 4.99, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(CO)cc1
InChIKey: GNQJQTSRHDQFTL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
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): CC(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTZWWGVPJSFBKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.5, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: SLRAFPZKYWAAMQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.35, ALogP 3.65, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C2CCCCC2)C(F)(F)F)cc1
InChIKey: GPCPQPXWVJMHEX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 495.49, ALogP 5.77, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: IWYOSSYNDBCVIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 489.44, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
InChIKey: SAKKPZOSAFYJBK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 513.46, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: XUVYNXAYRAIJTP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.35, ALogP 6.03, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): COc1cccc2[nH]c3ccccc3c(=O)c12
InChIKey: NSKBTSFWBPFPMI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 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: 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 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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AchE after 20 mins
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 459.48, ALogP -0.2, HBA 8, HBD 6, PSA 178.38, QED 0.26
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: OXIWSGTZUCVQPH-XOBNHNQQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 in human testis microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.52, ALogP 4.96, HBA 7, HBD 0, PSA 72.45, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: JKCXONUCRFROOH-BEQMOXJMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.49, ALogP 4.57, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): O=C(O)c1cc(O)ccc1O
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: IC50 = 887 nM (pChEMBL 6.050000190734863)
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] 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 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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: Sterol carrier protein 2 (SINGLE PROTEIN), Aedes aegypti
UniProt: Q86PR3
Assay: Inhibition of NBD-cholesterol binding to recombinant Aedes aegypti SCP-2 protein by fluorescence based assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: FRCBDVBWQMWQOW-MRNVWEPHSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 by chemiluminescent assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 998.01, ALogP -3.08, HBA 14, HBD 14, PSA 428.25, QED 0.08
Compound (SMILES): O=C(c1ccccc1F)C(O)c1ccccc1F
InChIKey: XQFHNDNXOUWJPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85