lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4)o3)c2n1
InChIKey: ZJXCNPYSELVGPV-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 386.24, ALogP 5.48, HBA 5, HBD 0, PSA 61.04, QED 0.46
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: GNIZTWOPAUWQJB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.42, ALogP 3.54, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1
InChIKey: JYSFKLKQHIECIW-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 339.32, ALogP 4.12, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CN1CCN(c2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)CC1
InChIKey: ADJQLRFQADUNLT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.47, ALogP 3.11, HBA 5, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: VIPZLCBKRPEGKA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.32, ALogP 2.65, HBA 6, HBD 2, PSA 76.5, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VNZDAULKMAFJLM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.51, ALogP 3.13, HBA 4, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: UQZBZJROIDVZSL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 4.61, HBA 3, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): O=C(NNc1c(Cl)cccc1Cl)c1sccc1Cl
InChIKey: QTSPCOIMSWKKOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.62, ALogP 4.47, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)Sc2ccc(Cl)cc2)s1
InChIKey: ZPOSGWQOZIYMOT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5510 nM (pChEMBL 5.258999824523926)
Descriptors: MW 337.78, ALogP 5.06, HBA 4, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: FIXHZJOAPUMNOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.52, ALogP 2.75, HBA 8, HBD 0, PSA 91.58, QED 0.39
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3snc(N)c23)CO1
InChIKey: MVOHETXWYAQBNN-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 320.42, ALogP 1.96, HBA 7, HBD 1, PSA 73.5, QED 0.87
Compound (SMILES): CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: KBNONRQAUVADHH-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 6.12, HBA 6, HBD 1, PSA 81.43, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1
InChIKey: BDQAHQAVHHIQIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.33, ALogP 3.06, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2c1
InChIKey: UVHMTIBLCBIEQC-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 467.48, ALogP 2.08, HBA 8, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIKey: GHCDJJAKWUQXOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.54, ALogP 4.26, HBA 7, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIKey: KQEROGTWFRPRET-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: VWYPLNZKMAOVGZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.53, ALogP 3.92, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F
InChIKey: ASPUFLUJCWPKDU-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.37, ALogP 3.32, HBA 5, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1
InChIKey: YXNKTPBYQSWMJO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): CC(=O)Nc1ccccc1OCC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIKey: JXHFEOAFQXPYIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 4.43, HBA 5, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1
InChIKey: WUEXFFLXCQDFAA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.32, ALogP 3.52, HBA 4, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21
InChIKey: GBTQIQHSKGDVDJ-FUNVUKJBSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.19, ALogP 3.7, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: DOMCALUURUWDEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.62, ALogP 4.14, HBA 7, HBD 1, PSA 97.56, QED 0.4
Compound (SMILES): Cc1nc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)cc1Cl
InChIKey: IBLMEHPVYDRQPE-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 465.74, ALogP 3.7, HBA 6, HBD 1, PSA 102.43, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)cc1
InChIKey: ZQTMCYHTYQZXQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.51, ALogP 4.66, HBA 6, HBD 0, PSA 47.78, QED 0.38
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: PBQUIDJSFRZGHZ-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 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 287.23, ALogP 1.42, HBA 7, HBD 0, PSA 112.29, QED 0.35
Compound (SMILES): NC(S)=NC=C1C(=O)NC(=O)NC1=O
InChIKey: FVQQNJKFOMSMDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 214.21, ALogP -1.52, HBA 4, HBD 4, PSA 113.65, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)CSc2cc(C)nc(O)n2)cc1
InChIKey: AZOWITBRVMGBSB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3nc2O)CC2COCCO2)cc1
InChIKey: IZAZPLRAWSHEBB-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 474.54, ALogP 2.56, HBA 8, HBD 1, PSA 107.42, QED 0.53
Compound (SMILES): Oc1nc2ccccc2nc1-c1cccs1
InChIKey: PWIKCZVHLJFOFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cc3ccccc3o2)n1
InChIKey: OSMHXMASHJDOCM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.28, ALogP 5.22, HBA 5, HBD 1, PSA 83.85, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: SKHAIXPSYXZISY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.54, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: PUSWXRFYDVIWLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.02, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CCN1CCN(Cc2c(C)nc3ccc(C(=O)OC)cc3c2O)CC1
InChIKey: SKFAFCCGZRAZLR-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.43, ALogP 2.17, HBA 6, HBD 1, PSA 65.9, QED 0.86
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCc3cccc(C)c3)nc3ccncc32)cc1
InChIKey: UHCJZDUANXXDGS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.51, ALogP 4.87, HBA 6, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1
InChIKey: MEZZBUMUMNEOHJ-XMERXJNXSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  35200 nM (pChEMBL 4.453000068664551)
Descriptors: MW 531.61, ALogP 3.72, HBA 6, HBD 3, PSA 124.1, QED 0.43
Compound (SMILES): COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1
InChIKey: FOGPAQFMJPPYQP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.87, ALogP 3.31, HBA 6, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1
InChIKey: SOIVUTUOYXGQSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.63, ALogP 4.53, HBA 10, HBD 0, PSA 79.26, QED 0.15
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: BFFWSZKKDZVQMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.41, ALogP 3.42, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3c[nH]c4ccccc34)N3CCC[C@@]123
InChIKey: PTMLLEGYTRKIPX-OWSXEPHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.93, ALogP 4.76, HBA 2, HBD 1, PSA 39.34, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: GIUYRGSYCKSGMO-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.48, ALogP 4.19, HBA 5, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccccc1
InChIKey: UOFOMNYXNVWBRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.26, HBA 8, HBD 1, PSA 114.9, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(COC(=O)c3ccco3)cc2c1
InChIKey: PVXOWPCKXSEKKJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.28, ALogP 2.9, HBA 6, HBD 1, PSA 81.79, QED 0.75
Compound (SMILES): O=C1[C@@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F
InChIKey: ZBOVGIDRVOKEKJ-YCJYTOPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 534.51, ALogP 1.77, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIKey: NRCOVFCHCPUKBE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.55, ALogP 4.45, HBA 4, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1
InChIKey: KALYRSAVKNVWHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.65, ALogP 5.06, HBA 5, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(\N)Cc1cccs1
InChIKey: UFZQAGRTXJPCTD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.35, ALogP 2.73, HBA 4, HBD 1, PSA 64.68, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2ccc(O)nc2O)cc1
InChIKey: NVVKOBSVOCFOEN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.29, ALogP 1.56, HBA 7, HBD 3, PSA 138.23, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1
InChIKey: IPYFRVYXPVUONP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 402.47, ALogP 2.96, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)C(C)c3ccon3)no2)c(Cl)c1
InChIKey: KFQBWFOBAJIYRZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.81, ALogP 3.74, HBA 7, HBD 0, PSA 90.83, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: QSPQWMNYADXAEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: PORZWAKMDSHJPG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.74, ALogP 1.08, HBA 5, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): Cc1cc(C)c2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2c1
InChIKey: CJDDEDMJJLHUSU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.53, ALogP 4.83, HBA 4, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C
InChIKey: SBUJZZRVSMMSRJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: WYRNEYAZTKWHPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 2.74, HBA 6, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C1CCCCC1
InChIKey: XKIPMVXDDDLWCQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.84, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1
InChIKey: ZHBMUXLLCVQQIO-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.43, HBA 4, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(C)=O)c1
InChIKey: OSNQFBCEFBETAK-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 324.34, ALogP 3.65, HBA 4, HBD 2, PSA 80.57, QED 0.77
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: RODAEAGGDAGXJL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.54, ALogP 2.47, HBA 8, HBD 0, PSA 69.61, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1
InChIKey: ZZJHYCXSKFDYNG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 30760 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.42, ALogP 2.75, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccnc3)nc2c1)C12CC3CC(CC(C3)C1)C2
InChIKey: REWBQALRGUBTNO-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1
InChIKey: PNRFSLCNWNBSIH-PJQLUOCWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.5, ALogP 4.61, HBA 7, HBD 1, PSA 87.5, QED 0.39
Compound (SMILES): O=C(Cn1nnc2ccccc21)NCc1ccccc1
InChIKey: WKNTVAQWWWRNQY-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 266.3, ALogP 1.75, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1O
InChIKey: VPKIWXCIKAJVLR-QBILMKHKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.44, ALogP 3.46, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c2-n2cccc2)cc1
InChIKey: NIGXVFVKCYKGPU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.05, ALogP 4.57, HBA 6, HBD 1, PSA 58.33, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(C3CC3)c2=O)cc1
InChIKey: FKVUUQUUEISXQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 1.95, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): COc1cc(C)cc(C(=O)O)c1C1=C(O)C(=O)c2c(O)cccc2C1=O
InChIKey: PBKZJIMGHNPKBJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.31, ALogP 2.76, HBA 6, HBD 3, PSA 121.13, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIKey: UMSMNVJKWKIQLI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.19, ALogP 2.61, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(C)C
InChIKey: FZRRTLJCDSHGFZ-SESVDKBCSA-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 506.35, ALogP 4.07, HBA 7, HBD 1, PSA 100.16, QED 0.59
Compound (SMILES): CC(N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-YQFNKJDISA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)cn1
InChIKey: WFAFZKPVLLTGFA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.4, ALogP 3.88, HBA 6, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3CN(C)C)c2c1
InChIKey: KVMIDPVVVWJTNP-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1
InChIKey: RIPKIWNEJVCXMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.48, ALogP 4.82, HBA 5, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): CCCc1sc(N)nc1-c1ccc(C)cc1
InChIKey: BFIWRBLVPZXIAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.35, ALogP 3.65, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: GAJYXXGUOCTYAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.64, ALogP 5.62, HBA 9, HBD 1, PSA 81.18, QED 0.22
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N2CCOCC2)cc1
InChIKey: JHNJNFUPEGBKKY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69498 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 392.48, ALogP 4.09, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CN(C)CCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIKey: PPMFMAOFTZHACB-FAMHBGTDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.58, ALogP 3.56, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): CCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: VISCYQMBQPIXRF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 482.63, ALogP 2.38, HBA 8, HBD 1, PSA 124.59, QED 0.43
Compound (SMILES): CCCCCc1nn2cc(-c3ccccc3)nc2s1
InChIKey: ADWQIWOHPVYSMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.39, ALogP 4.19, HBA 4, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): Cc1ccc2c(N)c(C(=O)c3ccccc3)sc2n1
InChIKey: DKJAOMZMDRGQKB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.34, ALogP 3.42, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CN[C@@H](c1ccncc1)[C@@H](NC)c1ccncc1
InChIKey: PQABABVPLVDKKK-KBPBESRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.33, ALogP 1.7, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1
InChIKey: RTNUTGLRRQCDBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.3, ALogP 3.98, HBA 4, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIKey: QZJMFFIMBRWTJT-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 302.4, ALogP 3.09, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CN1C(=O)C[S+]([O-])c2ccc(C(=O)NCCC3=CCCCC3)cc21
InChIKey: NEXVUTXNKVQTEP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.45, ALogP 2.39, HBA 3, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1
InChIKey: ODXZMIYAIOAUCQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6975.21 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.41, ALogP 3.29, HBA 7, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cn1)C(c1ccccc1)c1ccccc1
InChIKey: YDNYDYRDTYKGJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.89, ALogP 4.38, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): C=C(C)C(O)/C=C/c1ccc(Br)cc1
InChIKey: IHXQBABOHAYYBG-VMPITWQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.14, ALogP 3.4, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: BLJVMYKWYZQCTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 442.29, ALogP 4.36, HBA 5, HBD 0, PSA 76.3, QED 0.47
Compound (SMILES): NNC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: MXIDOEIMYNLTRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.3, ALogP 1.75, HBA 4, HBD 3, PSA 93.03, QED 0.39
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc(N2CCOCC2)n1
InChIKey: UOVRXRKDTWDYDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.42, ALogP 4.08, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YEVVGZFLYDJWBE-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 393.42, ALogP 3.74, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2O)cc1
InChIKey: UMZHDHGUJFZBPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2ccccc2c1
InChIKey: ZXXXAYHBVSURPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 5.02, HBA 6, HBD 1, PSA 75.19, QED 0.33