lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1=C2C(=Nc3cc4c(cc3C2c2ccc(F)cc2)OCCO4)CO1
InChIKey: BHJBXAIVUUAOQW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.32, ALogP 3.61, HBA 5, HBD 1, PSA 60.28, QED 0.86
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: FRSIPLAECDZWSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.38, ALogP 3.32, HBA 7, HBD 0, PSA 81.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XQJWTJLJEYIUDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PKD3 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.87, ALogP 4.68, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): O=C1C2CCN(CC2)[C@@H]1Cc1ccc2ccccc2c1O
InChIKey: BLKVWKSXSUBHHH-MRXNPFEDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN(C)c1nc(N)c2ncc(S)nc2n1
InChIKey: DHIJTHGHDMBJQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.28, ALogP 0.36, HBA 7, HBD 2, PSA 80.82, QED 0.68
Compound (SMILES): O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1
InChIKey: JNUIQGKVFFMDLX-GDNBJRDFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.86, ALogP 4.22, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LEHKFHXDEHTMLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 551.76, ALogP 3.83, HBA 6, HBD 1, PSA 68.36, QED 0.38
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1
InChIKey: UILZSSQIJKPSOM-DHZHZOJOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 507.55, ALogP 4.11, HBA 8, HBD 0, PSA 98.69, QED 0.35
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1
InChIKey: BPDWBRUPDCOGHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.3, ALogP 2.45, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3F)c2cc1OC
InChIKey: GKDBLPGGDLAZNS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.44, ALogP 5.55, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): Cc1ccc(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccco2)cc1
InChIKey: OAEKNZSEPMUQQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.49, ALogP 6.05, HBA 3, HBD 0, PSA 46.59, QED 0.36
Compound (SMILES): O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CUDPVTDJIKMCQP-UVTDQMKNSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 355.8, ALogP 5.01, HBA 5, HBD 0, PSA 51.8, QED 0.49
Compound (SMILES): CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
InChIKey: VZRHEZSOEBDPOH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.26, ALogP 1.96, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIKey: WTJBFLDUSUCDMV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.75, ALogP 3.77, HBA 5, HBD 1, PSA 63.31, QED 0.91
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: JPFZAWURYODODY-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54690 nM (pChEMBL 4.26200008392334)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12
InChIKey: HTZQBTSTUKBGDD-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.73, ALogP 4.9, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
InChIKey: IZBABRHCSGGXAW-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 310.36, ALogP 2.68, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: KAZMPUPRRWQFPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.47, ALogP 1.72, HBA 7, HBD 3, PSA 145.99, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: ZZJGTLJERDOEQV-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 296.37, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1
InChIKey: RXOFUPCPMRFJIT-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 4.16, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SC(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: WWDHGMDMNFLVLV-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 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.46, ALogP 5.87, HBA 4, HBD 1, PSA 71.82, QED 0.26
Compound (SMILES): C1=C(N2CCOCC2)/C(=C/c2nc3ccccc3[nH]2)CC1
InChIKey: YDEMYZDEBCJWGP-OUKQBFOZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 1, PSA 41.15, QED 0.92
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: OIWWRKQOOFJTQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.34, ALogP 2.86, HBA 6, HBD 1, PSA 93.9, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: GCFVBBMPZROJOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 65.9, QED 0.94
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XDUJAEWHWWAHGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.97, ALogP 4.17, HBA 6, HBD 1, PSA 98.08, QED 0.59
Compound (SMILES): O=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1
InChIKey: NYSYYGNNPNJDSB-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 382.84, ALogP 5.6, HBA 4, HBD 0, PSA 56.51, QED 0.34
Compound (SMILES): O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1
InChIKey: PDNBKVMLPWLTIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.47, ALogP 3.67, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIKey: RRUFFISIXQTINO-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.59, ALogP 6.3, HBA 1, HBD 0, PSA 13.11, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
InChIKey: SWDYMRUGEGFTAP-FLIBITNWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 2.56, HBA 6, HBD 1, PSA 73.99, QED 0.66
Compound (SMILES): C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: QHABVBKYIVCSQL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1.[Cl-]
InChIKey: ZLDRTBKJTSXTBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 5.9, HBA 3, HBD 2, PSA 45.01, QED 0.39
Compound (SMILES): Cc1ccc(OCCCN2C(=O)C(=O)c3cccc(C)c32)cc1
InChIKey: YFEUUMBLQHUPTG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2csc3c2CCCC3)ncn1
InChIKey: RPOKVXLZRUJCMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.36, ALogP 2.68, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12
InChIKey: DIDCTDHQEYBHHD-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 452.24, ALogP 3.94, HBA 6, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIKey: CCGVFGFJDRPKFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 2.96, HBA 6, HBD 1, PSA 75.42, QED 0.73
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(S(=O)(=O)NC(=N)N)cc2)o1
InChIKey: POOIUUYFRGBPBS-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 341.35, ALogP 1.55, HBA 6, HBD 3, PSA 156.76, QED 0.43
Compound (SMILES): Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
InChIKey: MCFPJCQKKARTOZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2)cc1C
InChIKey: LIOCFOVPVPJWBE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.37, ALogP 3.88, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2
InChIKey: UHSQGNCGTFSTGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.32, ALogP 1.71, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: LBXIAHFWOUNFCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.38, ALogP 2.58, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIKey: LCVNTDGCWYGYIW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.37, ALogP 3.36, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(F)cc1F
InChIKey: QRKSBELIKLNLNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.33, ALogP 4.01, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): Cc1n[nH]c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(C)n[nH]c1O
InChIKey: OTEKBXDRJGUAND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.32, ALogP 1.95, HBA 7, HBD 5, PSA 161.19, QED 0.36
Compound (SMILES): CC/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: RYEGSNCAVWIDPF-BMRADRMJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.41, ALogP 1.57, HBA 6, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): Cc1nc2cc(-c3ccsc3-n3c(C)ccc3C)nn2c(O)c1Cl
InChIKey: GGKFHDLXEDMNNC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.85, ALogP 4.53, HBA 6, HBD 1, PSA 55.35, QED 0.57
Compound (SMILES): COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
InChIKey: CRANETCJDDEINO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.25, ALogP 1.5, HBA 8, HBD 3, PSA 129.84, QED 0.37
Compound (SMILES): C=C(C(=O)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NRJUDVPOGVERHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.42, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1
InChIKey: TUABJPJIDAZZAO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.47, ALogP 4.56, HBA 4, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)n2c(=S)nc3ccccn32)cc1
InChIKey: WQLGFULGXTXOBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: GTFIXYRYXVQGML-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S
InChIKey: NZIHRACITJCKQT-LCYFTJDESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.46, ALogP 3.31, HBA 8, HBD 0, PSA 98.98, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: WSKCZZJHPRBJLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.42, ALogP 3.19, HBA 6, HBD 2, PSA 98.97, QED 0.57
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: SQRGXHZOEIEWEC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.26, ALogP 4.87, HBA 3, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccccn1
InChIKey: DGGAJGHSEZTQRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 291.28, ALogP 3.22, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: INUJEYVTUPEOPF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 238.24, ALogP 3.05, HBA 3, HBD 0, PSA 47.28, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)c1cc(Cl)ccc1n2CN1CCOCC1
InChIKey: RDTNUOVFSGNLIP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 80570 nM (pChEMBL 4.090000152587891)
Descriptors: MW 335.23, ALogP 4.39, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: CKJUHYBTUFSXCV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.75, ALogP 3.68, HBA 6, HBD 1, PSA 81.3, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: CYQXTOLGRVVWPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): Nc1nc(NCc2ccco2)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: FNWQADSOYBNCTI-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 = 4089 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.36, ALogP 2.55, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): CCO.Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIKey: NUTBBQJVBIMZTE-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 351.32, ALogP -0.59, HBA 8, HBD 2, PSA 132.14, QED 0.65
Compound (SMILES): CCO.Oc1nc(NN=C(S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: NHQDSAREMGIKAY-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 423.59, ALogP 4.75, HBA 5, HBD 4, PSA 82.43, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: OKSJPILHDREZGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 404.54, ALogP 5.57, HBA 6, HBD 0, PSA 56.74, QED 0.39
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: FMMHCRVDJPIDBV-XMHGGMMESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.64, ALogP 5.45, HBA 7, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc4c(c3)OCO4)nc2c1
InChIKey: NUFRHDJPYYEIIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 3.58, HBA 5, HBD 1, PSA 64.21, QED 0.59
Compound (SMILES): C=CCn1c(C)cc(-c2csc(N)n2)c1C.Cl
InChIKey: MCDICNBEEALVGB-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28210 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.34, ALogP 3, HBA 4, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIKey: YZMQIVNKDMOERB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.36, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): COc1ccc(OC)c2c(C)cc(NCCN3CCOCC3)nc12
InChIKey: CRQGLGNPGWNDKK-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.42, ALogP 2.3, HBA 6, HBD 1, PSA 55.85, QED 0.88
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1
InChIKey: LZZXJXVVDIPROL-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): O=C(c1cccs1)c1ccc(-c2cccs2)s1
InChIKey: ZZXVQKQWUPAJOI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 276.41, ALogP 4.77, HBA 4, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: ZPVNWCMRCGXRJD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)cnc32)cc1
InChIKey: CXQHWRMGNXUISJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.56, ALogP 1.25, HBA 10, HBD 1, PSA 137.65, QED 0.38
Compound (SMILES): Cl.Nc1nc(N2CCCCC2)nc2ccccc12
InChIKey: LEPKIIFEDKRRHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.3, ALogP 2.2, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): CC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N
InChIKey: FOJPENQHERDNEM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.6, ALogP 3.08, HBA 7, HBD 3, PSA 130.56, QED 0.54
Compound (SMILES): CC(=C/C(=O)O)/C=C/c1ccc(Cl)o1
InChIKey: CMGZBBDULSFUFW-OBJMPXFKSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  92030 nM (pChEMBL 4.035999774932861)
Descriptors: MW 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: QURGAZDGMITPFZ-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 408.23, ALogP 5.05, HBA 2, HBD 3, PSA 53.49, QED 0.29
Compound (SMILES): CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: BNMHIXQQVOUKIS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.48, ALogP 3.12, HBA 6, HBD 2, PSA 95.06, QED 0.68
Compound (SMILES): COc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1
InChIKey: JQDALROOSBSFGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1Cl
InChIKey: NFFGFYRLRNSHSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.65, ALogP -0.01, HBA 6, HBD 0, PSA 69.78, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
InChIKey: RHVUWIIHNZIAMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIKey: NFLUXWGKDFCODQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.58, ALogP 4.59, HBA 5, HBD 2, PSA 105.78, QED 0.72
Compound (SMILES): Br.Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1Cl
InChIKey: JVDNJCGKHVJKGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.02, ALogP 5.07, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): c1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIKey: RYGAQRGPWLULQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 3.49, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)nc2c(c1-c1ccco1)CCCC2
InChIKey: PRGLEKXIBJTALC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): SC1=NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1
InChIKey: QIVZCLUERXKILL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.5, ALogP 4.45, HBA 4, HBD 2, PSA 42.85, QED 0.76
Compound (SMILES): COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: KZPWELGYZKUCBV-BUHFOSPRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 5.2, HBA 5, HBD 1, PSA 60.7, QED 0.47
Compound (SMILES): Nc1ccc(N2CCCCC2)c2nonc12
InChIKey: LTNPOSGMLWWFOH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 218.26, ALogP 1.8, HBA 5, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIKey: OOGGYCGJQCQIRD-CMDGGOBGSA-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 369.47, ALogP 4.24, HBA 5, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: CPFKQOVGMQLDDC-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 256.35, ALogP 2.93, HBA 3, HBD 0, PSA 17.4, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1
InChIKey: GRLUYGNSDYOPBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.21, ALogP 4.33, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(C)o3)o2)c1
InChIKey: MTSDFVXCAXXBNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CN1C(=O)C(=N)c2c3ccccc3c(O)c3c(Br)ccc1c23
InChIKey: CTKYVOOOLVPRSI-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.19, ALogP 3.81, HBA 3, HBD 2, PSA 64.39, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1O
InChIKey: CSRPVUUISQIDMM-ONEGZZNKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.79, ALogP 4.02, HBA 5, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(S)o2)c(C)n1-c1ccccc1
InChIKey: PSCIDMGTDHMMNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.35, ALogP 3.43, HBA 5, HBD 1, PSA 43.85, QED 0.73