lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cs1
InChIKey: NGPGFDWKVKELTD-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 394.42, ALogP 4.08, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: QBSQUMNFLQGRAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.41, ALogP 5.07, HBA 4, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1
InChIKey: STVIRZLKIYANMZ-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 377.28, ALogP 4.99, HBA 6, HBD 0, PSA 87.38, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(N=C(S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JQFAJWWVEYHTFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.66, ALogP 6.3, HBA 3, HBD 1, PSA 62.1, QED 0.19
Compound (SMILES): CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCXNJVHGPIZWRV-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.82, ALogP 2.68, HBA 5, HBD 0, PSA 66.1, QED 0.81
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1
InChIKey: YOMIVSSAKMGEQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 2.17, HBA 8, HBD 1, PSA 124.78, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1
InChIKey: WAFUPYSATWFWHR-SOFGYWHQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.39, ALogP 0.12, HBA 10, HBD 1, PSA 131.85, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2
InChIKey: HEOWVIJUWOXGDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.47, ALogP 4.46, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): C/C(=C\C(=O)N1CCc2ccccc21)C(=O)O
InChIKey: VBVBSQJDYKXGNH-CMDGGOBGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 231.25, ALogP 1.61, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: ZSWHVZIXAQVTOQ-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 381.24, ALogP 1.19, HBA 6, HBD 0, PSA 93.64, QED 0.57
Compound (SMILES): COc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC
InChIKey: AVQMBSVAIMKNJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.27, ALogP 3.53, HBA 5, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): Nc1nc(-c2cccc(F)c2)cs1
InChIKey: XBHHILITQUEDDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 194.23, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: ZAEFAHZAYHJHLE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C)o1
InChIKey: QWVIOSJFVHTZTR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.28, ALogP 1.78, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCO)C1c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: MNFPNXWAZVNAEE-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 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 495.17, ALogP 4.17, HBA 4, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(NCc2cccnc2)C(=O)c2ccccc21
InChIKey: ZTXDNERBBRUWDG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.73, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCC1
InChIKey: LYUDETFAUMNHNI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.47
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(F)cc3)nc21
InChIKey: ATRJAQVYBJKZJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.4, ALogP 3.7, HBA 6, HBD 0, PSA 70.03, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(Cl)c1
InChIKey: NXZSZUKFADVJLS-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 316.81, ALogP 4.75, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1
InChIKey: DCBGALCAGMFAKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.43, ALogP 3.4, HBA 7, HBD 1, PSA 91.29, QED 0.55
Compound (SMILES): Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: VMVWJZGNXDYUGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.36, ALogP 2.48, HBA 5, HBD 1, PSA 70.71, QED 0.92
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: HJJMOBJKJOCSGF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 438.48, ALogP 3.7, HBA 6, HBD 0, PSA 71.06, QED 0.49
Compound (SMILES): Cc1nn(CCO)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: UNYSRPRQSLOJNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.33, ALogP 3.48, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)o2)cc1
InChIKey: QFRPMDFILAVHNG-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 482.56, ALogP 3.41, HBA 8, HBD 1, PSA 106.79, QED 0.46
Compound (SMILES): Cc1cc(=O)n2c3c(sc2n1)C(=O)N(Cc1ccccc1)C3=O
InChIKey: ZSUGPYWFYLBHLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.35, ALogP 1.86, HBA 6, HBD 0, PSA 71.75, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)C1CC(=O)O
InChIKey: MAVRQWRDRQLIBK-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 241.24, ALogP 0.39, HBA 4, HBD 1, PSA 83.91, QED 0.72
Compound (SMILES): COc1ccc(CN2CCCCC2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC
InChIKey: OWECXGGWIISILP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.58, ALogP 4.74, HBA 6, HBD 1, PSA 69.26, QED 0.56
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3ccccc3OC)sc2c2ccccc21
InChIKey: LOOBGTUTPPSEEV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.45, ALogP 4.5, HBA 5, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc(Cl)c1
InChIKey: QHAIXAXQAFMJGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.39, ALogP 4.14, HBA 5, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIKey: KWYORBCGFCHZGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 2.96, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIKey: YEBIGPRMOLUTMI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.5, ALogP 4.74, HBA 6, HBD 1, PSA 76.88, QED 0.42
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: IGBSDTCRJZLBPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 3, PSA 84.06, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: DNXSJPNYIICTIO-RMKNXTFCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.54, ALogP 3.1, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: LEPHVCCXQAWUKJ-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 425.36, ALogP 4, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): O=P(Nc1ccccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIKey: FQBACXNFVMYYKB-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 388.86, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1
InChIKey: VIWQFXSPRKZRLL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.46, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.69
Compound (SMILES): ClCc1nc2ccccc2n1Cc1ccccc1
InChIKey: AIEZSIAPQGBFRC-UHFFFAOYSA-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 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.74, ALogP 3.82, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIKey: HPKIMRNVIHQBAJ-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 338.3, ALogP 2.01, HBA 7, HBD 1, PSA 145.34, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIKey: QMNCJYIXYSNTKF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.57, ALogP 5.49, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1
InChIKey: UAVPJBYBBBZXSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.52, ALogP 2.19, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): O=C(NCc1ccccn1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: FSJPSLIOECIKOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.21, ALogP 3.2, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)NC(C)(C)C
InChIKey: LENJMGNMKSEHTD-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 328.34, ALogP 3.32, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)CC1
InChIKey: BPVYOBXSDBFPHX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.57, ALogP 2.47, HBA 8, HBD 1, PSA 105.58, QED 0.5
Compound (SMILES): C#CCN(C)CC/C=C1\c2ccccc2CSc2ccccc21.Cl
InChIKey: QPISBTPFEGADSL-NNTHFVATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.47, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1
InChIKey: YLIZIECGSDPRBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.52, ALogP 2.3, HBA 10, HBD 1, PSA 105.57, QED 0.45
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(OC)c(OC)c2)C1
InChIKey: YGOLCQWGWRVTHN-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 398.53, ALogP 1.81, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: DMEJNUZMDMKYGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.7, ALogP 4.97, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: KYFVLVBNPSBBRN-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 440.54, ALogP 4.45, HBA 6, HBD 0, PSA 81.87, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)cc1)O2
InChIKey: PTQFQYKDIQOOMX-NVNXTCNLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.28, ALogP 2.8, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CCOc1ccc(Br)c(C2(O)CC(C)N(C)CC2C)c1
InChIKey: KTZNNKANCYRNTA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.28, ALogP 3.4, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1
InChIKey: JAZRXBVJTABPOZ-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 445.54, ALogP 1.81, HBA 5, HBD 0, PSA 91.14, QED 0.7
Compound (SMILES): O.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: PAUDQWJTTVPGHZ-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 218.19, ALogP 0.34, HBA 4, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: JXZMLHQKRFKJSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.43, ALogP 2.87, HBA 9, HBD 2, PSA 138.16, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1
InChIKey: WGXNPTNIXGROQI-RCCKNPSSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.49, ALogP 4.85, HBA 5, HBD 2, PSA 114.48, QED 0.32
Compound (SMILES): COCCN=C(S)Nc1ccc(C2(c3ccc(NC(S)=NCCOC)c(C)c3)CCCCC2)cc1C
InChIKey: OUQLABJDEJFPDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.79, ALogP 6.24, HBA 4, HBD 4, PSA 67.24, QED 0.13
Compound (SMILES): COc1ccccc1Nc1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1OC
InChIKey: FCMCAQUVQODJDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.4, ALogP 3.84, HBA 9, HBD 1, PSA 148.64, QED 0.19
Compound (SMILES): CCC(=O)Nc1c(C)nn(C(=O)CC)c1C
InChIKey: NFAOTCNRWDCIRV-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 223.28, ALogP 1.9, HBA 4, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1
InChIKey: XCIHWTQCAXRIJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.56, ALogP 3.54, HBA 7, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIKey: XZIRQSZOHARBDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.56, ALogP 2.62, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: UGMSHPYIUVKKHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.75, ALogP 6.21, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): OC(CNCCc1ccc(Cl)cc1)COc1ccc2ccccc2c1
InChIKey: HTUFETLGSIIEPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.87, ALogP 4.07, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1C
InChIKey: HQOKJXUOAHQEKQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.47, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIKey: NHTHNUBJUHHUSV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.5, ALogP 4.95, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Fc1cc2ncn(Cc3ccccc3)c2cc1F
InChIKey: LTAFTOVBHWEYFI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.24, ALogP 3.36, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccccc1C(O)P(=O)(OC(C)C)c1ccc(N(C)C)cc1
InChIKey: JTBVPPFEPDCPLN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.39, ALogP 3.78, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2c(c1)OCO2
InChIKey: OBEIMTKNOOWYOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.41, ALogP 3.64, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: PVTBGYDOKGSIPU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.27, ALogP 4.02, HBA 5, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): Cl.c1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: KCHQNFRMZGYFLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4.58, HBA 5, HBD 2, PSA 62.98, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccco2)c1C#N
InChIKey: XWJFKHNOSVVXLB-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 329.38, ALogP 3.01, HBA 5, HBD 1, PSA 86.34, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)(CCl)SC)cc1
InChIKey: NGUOCNQUKOZROQ-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 315.82, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: HHNJIJRSCSHDNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.15, ALogP 3.83, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: ICMCTLCSPFOWJO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.44, ALogP 3.01, HBA 5, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CCc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1
InChIKey: SCZQCCRFSSMNNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.49, ALogP 4.34, HBA 6, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: FDCALDHWTLPEDY-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 428.92, ALogP 4.91, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ncccc1[N+](=O)[O-]
InChIKey: NMAWHPYVHNGXCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.19, ALogP 2.69, HBA 6, HBD 0, PSA 108.4, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)Nc2nccs2)c1C
InChIKey: OIGYICMYCHNOQN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.87, HBA 6, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: MPHOANNAMFUFPA-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 347.37, ALogP 5.28, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2
InChIKey: JYAGWAPKXVXDLL-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 14288 nM (pChEMBL 4.840000152587891)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 1, PSA 56.03, QED 0.86
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1nn(C)cc1Cl
InChIKey: MGDLTCJXARJPCY-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.78, ALogP 2.28, HBA 6, HBD 1, PSA 48.53, QED 0.87
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
InChIKey: SZEJCYRSPJKVSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIKey: ROWXXWHNAJMFSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.42, ALogP 2.86, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: ZJUOLARXDHEVRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.41, ALogP 3.23, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C
InChIKey: IYORDCPTDSVMDJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 3.51, HBA 5, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)c1ccccc1
InChIKey: VHFIZCNNJGVYRY-DTQAZKPQSA-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 416.43, ALogP 4.06, HBA 5, HBD 1, PSA 98.54, QED 0.26
Compound (SMILES): Cc1occc1C(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIKey: ABTYXTTVFMYFEZ-ONNFQVAWSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 303.7, ALogP 3.44, HBA 5, HBD 2, PSA 94.46, QED 0.39
Compound (SMILES): Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2c(C)c(C)sc2n1
InChIKey: KPTQMGWODRQIAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 3.69, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OPYCDZPXSVYQJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 3.27, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Clc1cccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)c1
InChIKey: MBFYWDYFOLMXHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.79, ALogP 3.9, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)c1C
InChIKey: APBBELJERPJKIM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83