lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCCC1
InChIKey: ZAQQYUKJIVWPMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.92, ALogP 3.81, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(N)c1-c1ccccc1
InChIKey: NGFAJVJDKJXIRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.34, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): COc1ccc(CN2CN(C3CCCC3)CSC2=S)cc1
InChIKey: MLQFWHLNVVMKIO-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.5, ALogP 3.69, HBA 4, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2cccnc2)c1=N
InChIKey: VQGDCICFXJACPE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.42, ALogP 2.06, HBA 8, HBD 1, PSA 102.34, QED 0.43
Compound (SMILES): CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: KLRUGLPHGGDSJU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.43, ALogP 2.4, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: LVYLRHZFTXQJCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.27, ALogP 4.89, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): CC1Cc2nc(SCC(=O)OCc3ccccc3)n(C)c(=O)c2S1
InChIKey: CBKKUJFIDGZJGX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.48, ALogP 2.65, HBA 7, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)Oc1ccccc1
InChIKey: ARVYTELISUJFEY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.49, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: JKPJUKPWIDUMQU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.3, ALogP 1.49, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): CCOc1ccc(NC2=NC(=O)S/C2=C\c2ccc(O)cc2)cc1
InChIKey: MKAIUMDZTYINGG-WJDWOHSUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.4, ALogP 4.51, HBA 5, HBD 2, PSA 70.92, QED 0.86
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: OBZABFWUUWKLMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.84, ALogP 4.11, HBA 5, HBD 2, PSA 67.11, QED 0.72
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccc(OCC(C)C)cc1
InChIKey: KWUPJFIZPANURP-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.42, ALogP 2.43, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): Cc1ccc2nc(O)c(CNC(C)C)cc2c1
InChIKey: GKVAYIAPYDCATL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 230.31, ALogP 2.75, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1ccco1
InChIKey: SLFUAUZZDHRRPN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.26, ALogP 5.45, HBA 3, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): CSc1nc2ccccc2n1C(=O)Oc1ccccc1
InChIKey: CJXRMCAPYHIVLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): Cn1c(Sc2ccc(Br)cc2)c(C=O)c2ccccc21
InChIKey: OHGFJXKOJJLXLI-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 346.25, ALogP 4.9, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FDFKXPFBYFJRLI-KTKRTIGZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.85, ALogP 3.25, HBA 4, HBD 2, PSA 72.88, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccccc2F)no1
InChIKey: MVENRGJTCVJJCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.27, ALogP 3.9, HBA 5, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): CCn1cnc2c1c(=O)n(Cc1csc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1
InChIKey: NJKVULGTEDDDJY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.53, ALogP 3.6, HBA 8, HBD 0, PSA 74.71, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CCN2CCC(C)CC2)cc1.Cl
InChIKey: AUOHZQDJXBZUFJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 261.36, ALogP 3, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3Cc3ccc(F)cc3)CC2)CC1
InChIKey: HKLSXFHYEYDNKY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.61, ALogP 5, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: IZCDQAZLFGWYIB-BTJKTKAUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.55, ALogP 4.87, HBA 4, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1
InChIKey: MBXIITSIAZATMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.59, ALogP 3.84, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: XEXRWVHMWULCEW-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.51, ALogP 4.14, HBA 7, HBD 2, PSA 116.1, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cccc(OC)c1
InChIKey: NBUNQZCEDIIGOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 94.5, QED 0.68
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)cc1Cl
InChIKey: FEJFCMNMVCCEMO-UHFFFAOYSA-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 393.3, ALogP 4.84, HBA 5, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21
InChIKey: BEHRZOZMQWWDAA-UHFFFAOYSA-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 403.53, ALogP 5.49, HBA 5, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccccn2)ncc1OC
InChIKey: UVIKNMFADQPIFM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 2.59, HBA 7, HBD 0, PSA 74.2, QED 0.46
Compound (SMILES): CC(C)CCn1c(-c2nonc2N)nc2ccccc21
InChIKey: WMKJVBKGTSRIQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 2.71, HBA 6, HBD 1, PSA 82.76, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NN(C)c2cc(C)nc(C)n2)cc1
InChIKey: PQFGGEHQHNZZBH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.42, ALogP 3.15, HBA 4, HBD 2, PSA 53.41, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: OELXVKWCTCVOJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.31, ALogP 2.59, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1
InChIKey: RRAHONTZUQKQPP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.47, ALogP 4.2, HBA 4, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: IJWFQHZDXNNSDK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.49, ALogP 3.32, HBA 7, HBD 1, PSA 89.77, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl
InChIKey: STENGGCBFQYSKB-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.77, ALogP 3.14, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PILYTJHXLMHVRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.31, ALogP 3.7, HBA 7, HBD 1, PSA 113.85, QED 0.55
Compound (SMILES): COC(=O)CSCC(=O)Nc1nnc(-c2ccccc2C)s1
InChIKey: JYBSFIPTUDGTPV-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.43, ALogP 2.36, HBA 7, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccn2)cc1OC
InChIKey: SSAGHFFAKZDXHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 1.96, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nnc(S)s1
InChIKey: OAIGHLCSLWCUOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 1.48, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: YVWVFWWPASMBBP-WGDLNXRISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.36, ALogP 2.64, HBA 5, HBD 4, PSA 142.03, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIKey: MDMKWYMGSIYUHK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.28, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: XZFVVHCMLYMNKO-PKNBQFBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.39, ALogP 4.9, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): Cl.Fc1ccc(COc2ccc(Br)cc2CNCc2ccncc2)cc1
InChIKey: FNQSVXZRKGAWKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.28, ALogP 4.85, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: VBGVKRUKRLRNQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): COc1ccccc1N=C(S)c1ccccc1
InChIKey: RUHLUUNUEACYMX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.33, ALogP 3.7, HBA 2, HBD 1, PSA 21.59, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIKey: RAWBARHBQFLFQG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.51, ALogP 3.38, HBA 7, HBD 1, PSA 86.24, QED 0.52
Compound (SMILES): COc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: UOQKUUTWLBEAIW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.27, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)c1cccc(C(F)(F)F)c1
InChIKey: SXMVMQGTBJCCHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.27, ALogP 4.28, HBA 2, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIKey: MGXNSIJLIBPALG-CMDGGOBGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.46, ALogP 4.1, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: SVDCBBHXBADBQZ-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.45, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl
InChIKey: KLXXKDKDVDOHQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.89, ALogP 3.98, HBA 7, HBD 1, PSA 86.97, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C.O=C(O)C(=O)O
InChIKey: OLMJKVIHSAZRCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.54, ALogP 2.64, HBA 8, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIKey: XPAKFPHZGDUJLG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.04, ALogP 3.74, HBA 7, HBD 1, PSA 120.23, QED 0.59
Compound (SMILES): COCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: PEPRRWNCHSIUTF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 0.58, HBA 7, HBD 1, PSA 110.6, QED 0.65
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: NZOXLEWKTNCDIW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.37, ALogP 4.34, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1
InChIKey: AVHZEYDDGTUYIT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 399.47, ALogP 2.86, HBA 7, HBD 1, PSA 112.21, QED 0.53
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1O
InChIKey: QFVJHYPEYPPEOO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.41, ALogP 3.96, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIKey: HWLQXXHDDXXDRE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.97, ALogP 4.16, HBA 6, HBD 1, PSA 99.03, QED 0.49
Compound (SMILES): CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LBDSVNNVCFOFOT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.47, ALogP 3.94, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): COc1cccc(N=Nc2c(N)n[nH]c2O)c1
InChIKey: DREHMIDUIKYIHS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.23, ALogP 2.12, HBA 6, HBD 3, PSA 108.88, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1
InChIKey: PKBFNXKOJSZQDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.44, ALogP 4.34, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(CCC#N)nc2-c2ccc(Cl)cc2)C(=O)C1
InChIKey: VEKPUZAPRLVZDF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.86, ALogP 4.46, HBA 5, HBD 0, PSA 75.75, QED 0.58
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DOIOALQHSXBINK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.36, ALogP 2.24, HBA 6, HBD 0, PSA 92.58, QED 0.57
Compound (SMILES): CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2
InChIKey: FXWZXAMYPOULGR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.89, ALogP 4.37, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: AMLPGMMUIOSAKO-ONNFQVAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.33, ALogP 3.26, HBA 5, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: MTYNMUPSWAZQDC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2\C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIKey: URMMDYQVDSQYOM-JCMHNJIXSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.47, ALogP 3.39, HBA 5, HBD 2, PSA 102.3, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N
InChIKey: NSGIQRMLSUDPQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.59, ALogP 5.37, HBA 6, HBD 0, PSA 56.99, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: NIHKXVILWLDQGY-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.37, ALogP 2.08, HBA 7, HBD 2, PSA 128.23, QED 0.4
Compound (SMILES): CC(C)=C1C2C=CC1C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21
InChIKey: ASIICBLSIDAYNC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.35, ALogP 2.67, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cc(-n3cccn3)ncn2)c(C)c1
InChIKey: HXWLVUBMMSIICE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.32, ALogP 3.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIKey: MZHPZXDTAPQVDZ-UHFFFAOYSA-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 246.22, ALogP 1.81, HBA 4, HBD 2, PSA 84.44, QED 0.84
Compound (SMILES): CC1(C)CC2(C)Nc3ccccc3N2C(S)=N1
InChIKey: MTRVLXNXXKNLTB-UHFFFAOYSA-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 247.37, ALogP 3.1, HBA 3, HBD 2, PSA 27.63, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1F)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: QAKLIUVNZBVXFI-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.33, ALogP 4.39, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3c(C)c(C)cc1c32
InChIKey: OPNLAHGAPVZESK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.48, ALogP 3.92, HBA 5, HBD 2, PSA 99.58, QED 0.68
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: VCMZBCVKYFLYBH-FNORWQNLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.19, ALogP 5.12, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1
InChIKey: WDIVNGNSTQACEP-PGMHBOJBSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20381 nM (pChEMBL 4.690000057220459)
Descriptors: MW 437.93, ALogP 4.05, HBA 4, HBD 2, PSA 74.58, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: XQGAXJSGYIKDFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.44, ALogP 3.47, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Oc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: WPLQOSMJLJTHBD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CN1C(=O)C(=C2CC(c3ccccc3)N(C(=O)CCl)N2)C(=O)N(C)C1=O
InChIKey: KUKDZUSFBRUIRU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.8, ALogP 1.01, HBA 5, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): Cc1cc(O)nc2c(C)c(N)ccc12
InChIKey: QHSOXQRIBGVCQE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.23, ALogP 2.14, HBA 3, HBD 2, PSA 59.14, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1csc2ccccc12
InChIKey: YRABZAGBOFYJDM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.78, ALogP 5.34, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: IQFVSIJQWUQCIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 473.99, ALogP 4.39, HBA 8, HBD 1, PSA 81.51, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1
InChIKey: BWESOJDUGFHHBI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.42, ALogP 5.04, HBA 4, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): COc1ccccc1-c1nnc(SC2CCc3ccccc3NC2=O)s1
InChIKey: QXRFWLUJHPIYBY-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.5, ALogP 4.26, HBA 6, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccccc3)cn2)C1
InChIKey: GLBZPJVELAFNCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.41, ALogP 3.25, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): OC(CC1CC12c1ccccc1-c1ncccc12)(c1ccccc1)c1ccccc1
InChIKey: IDPUFKCIPCGYIL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.5, ALogP 5.69, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(Cl)c1
InChIKey: VCYOPQIOTRGQLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.69, ALogP 3.67, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): O=c1cccccc1NCc1ccccc1
InChIKey: CMJPPEXKEOZMHW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.26, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: DYKJQDMHNJTLCW-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 296.87, ALogP 3.68, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MGUMLEPGEDUZEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.58, ALogP 4.11, HBA 5, HBD 0, PSA 70.58, QED 0.46
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cnc3cc(C)c(C)cc32)c1
InChIKey: NANVRRCGNBSVCD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.41, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.73
Compound (SMILES): CCCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O
InChIKey: BGAYUIQCNHNQSP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 288.35, ALogP 1.53, HBA 5, HBD 3, PSA 92.91, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCCc3ccc(OC)c(OC)c3)noc1-2
InChIKey: LRMTXWLCOHYOLQ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.45, ALogP 3.44, HBA 6, HBD 1, PSA 82.82, QED 0.64
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N
InChIKey: GHEYAKOHURIGNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.39, ALogP 2.63, HBA 7, HBD 0, PSA 92.94, QED 0.43