lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIKey: QBGFQEMBIAXCGJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.27, ALogP 2.51, HBA 5, HBD 0, PSA 60.92, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12
InChIKey: OHJUXWRWOMJHQW-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 369.49, ALogP 3.18, HBA 6, HBD 2, PSA 71.84, QED 0.65
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: ZOGDPIRGEBJBOG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.52, ALogP 2.2, HBA 7, HBD 1, PSA 91.32, QED 0.76
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: NZQFDNNYULXYRO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 2.1, HBA 6, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIKey: CWYQYFSGMAQBRN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.34, ALogP 3.31, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC1CCCC(NC(=O)CN=C(S)N(Cc2ccccc2)Cc2cccs2)C1C
InChIKey: FBORSIAAQPABHS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.66, ALogP 4.98, HBA 3, HBD 2, PSA 44.7, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NC(=S)NCc2ccco2)c1
InChIKey: LLDGDPUXCOKHHA-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 290.34, ALogP 2.09, HBA 4, HBD 2, PSA 63.5, QED 0.84
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)nnn3C2CCCC2)c1
InChIKey: IOBAGDAYJHNBIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.43, ALogP 3.98, HBA 6, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: ATIWXISSLOJRAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.55, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2)CC1
InChIKey: RRLWPFBJJIWKLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.57, ALogP 3.96, HBA 7, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): Cc1cc2c(s1)CCCCC(=O)N2
InChIKey: STFJRPRJXWICAP-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.29, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
InChIKey: KYTYWNGTUQPVFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VZYADZNYZDPHDV-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 487.56, ALogP 3.1, HBA 7, HBD 3, PSA 144.55, QED 0.4
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1
InChIKey: FOEGCJTWAXQWRB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.37, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3snnc3c2)CC1
InChIKey: YDRBRGYNFRQUKQ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 334.4, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.87
Compound (SMILES): CCn1c(-c2nonc2NC(=O)c2ccccc2)nc2ccccc21
InChIKey: YPMPSHGGVFLOAC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.35, ALogP 3.36, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cc1cccc(C2=Nc3ccccc3N=C(c3cc(Cl)ccc3O)C2)c1
InChIKey: JGYFHFOQHOTXSP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.84, ALogP 6, HBA 3, HBD 1, PSA 44.95, QED 0.6
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCC2(CC1)OCCO2
InChIKey: VKWHMYYQFHAEDH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 0.79, HBA 6, HBD 1, PSA 89.87, QED 0.82
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: VFPYAZSRBROSLL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.45, ALogP 2.66, HBA 6, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: NSRNZIMQRPUEKJ-UKTHLTGXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 4.36, HBA 6, HBD 1, PSA 79.2, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OCC(=O)N(C)C
InChIKey: FAICLUYBESLDNJ-LFIBNONCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.43, ALogP 3.21, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COC(=O)c1ccsc1NC(=O)c1cccc(OC)c1
InChIKey: ZNGUJDQGXDYKMP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.33, ALogP 2.8, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: ZTFHFGLHUAYVJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.39, ALogP 4.38, HBA 5, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=Nc1cccnc1
InChIKey: JUUOJDDXVLKCOR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.42, ALogP 3.91, HBA 2, HBD 1, PSA 28.49, QED 0.52
Compound (SMILES): CSCCC(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: RIMMVZCGQHXTDT-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 279.39, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(/C=C(\C#N)c2nc3ccccc3s2)CC1
InChIKey: HPCLOUIAKIKVOC-OUKQBFOZSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.42, ALogP 2.93, HBA 6, HBD 0, PSA 69.46, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O
InChIKey: LBRZAHMGYPSTCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.39, ALogP 3.76, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PWLGCENYRZNTDP-JTSJOTPCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.68, ALogP 4.6, HBA 7, HBD 1, PSA 80.7, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(O)cc1)c1cccc2cccnc12
InChIKey: KVFNSUPFXGYOKN-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1
InChIKey: ZIFBRVPEBZOERC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.43, ALogP 1.38, HBA 7, HBD 0, PSA 81.92, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1
InChIKey: MBJYYJQQLXMHEP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.51, ALogP 4.77, HBA 5, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIKey: TWOWSRSKGJSZHZ-LWVOUPCSSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 772.86, ALogP 1.03, HBA 10, HBD 5, PSA 207.15, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: KPJAPZGIJHJTEQ-CSKARUKUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 2.08, HBA 6, HBD 0, PSA 79.39, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccccc1Cl)cn2C
InChIKey: YXESWZHVPLFIJF-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.97, ALogP 3.15, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C
InChIKey: ROOWGWBZEJPQRD-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.42, ALogP 3.74, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2c(C)ccc3nsnc23)CC1
InChIKey: PEXFGQOCFDVAPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.52, ALogP 2.52, HBA 7, HBD 0, PSA 75.63, QED 0.67
Compound (SMILES): Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: LIEWIHPFPNEBSI-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 3.39, HBA 5, HBD 2, PSA 100.88, QED 0.49
Compound (SMILES): COC(=O)Oc1ccccc1C(=O)O
InChIKey: IIHSMXMTENPGDE-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 196.16, ALogP 1.53, HBA 4, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)NCCc3ccccc3)c2n1
InChIKey: RFCXVRMMIQPPCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 2.32, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC2CCCO2)cc1
InChIKey: OETJSYXGMMVLTI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.51, ALogP 4.52, HBA 6, HBD 1, PSA 89.21, QED 0.46
Compound (SMILES): COc1cc(CN(C(=O)COc2ccc(Cl)cc2)c2ccccn2)cc(OC)c1OC
InChIKey: CRWHVCFKTLEKAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.9, ALogP 4.37, HBA 6, HBD 0, PSA 70.12, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1cccs1
InChIKey: SOMKSZQUCGGTRJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(Oc1cc(-c2ccccc2)cc2ccccc12)C(=O)N1CCOCC1
InChIKey: TZDNPXUAVMQAFV-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 361.44, ALogP 4.13, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIKey: SJRZOCSRTGDKCX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 460.56, ALogP 5.11, HBA 5, HBD 1, PSA 89.27, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCc4ccccc4C3)cnn2-c2ccc(F)cc2)CC1
InChIKey: CUHVPOBEYLJGHJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 547.68, ALogP 4.91, HBA 6, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1
InChIKey: HNVBLKHTUNOBJK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.84, ALogP 4.25, HBA 4, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(OC)c1
InChIKey: AVNVKUZOZVKUSC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.4, ALogP 2.76, HBA 5, HBD 3, PSA 92.6, QED 0.72
Compound (SMILES): CCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: BVFMRMYKLFNXLT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 4.21, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O
InChIKey: PTPIWWHPBDMUPZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  15180 nM (pChEMBL 4.818999767303467)
Descriptors: MW 332.43, ALogP 3.39, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(=O)c1c(C)n(C2CCCCC2)c2ccc(O)cc12
InChIKey: XSXQNGVTGNTRQJ-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  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 271.36, ALogP 4.36, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): c1ccc2c(c1)CNc1ccccc1O2
InChIKey: YUFONPPSLOZSAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.24, ALogP 3.4, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCOCC3)c1n2C
InChIKey: HTBQULYJXXOFLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.35, ALogP 2.27, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1
InChIKey: JZWGLUVMHJZWSA-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 365.46, ALogP 2.66, HBA 6, HBD 0, PSA 85.53, QED 0.78
Compound (SMILES): Cn1c(C(F)(F)F)nc2c(=O)oc3ccccc3c21
InChIKey: YTXBAJMUBKKOMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.19, ALogP 2.7, HBA 4, HBD 0, PSA 48.03, QED 0.59
Compound (SMILES): Cc1nc2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc2nc1C
InChIKey: KUNZAWOKQBVDKJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.51, ALogP 3.16, HBA 5, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: JFBPFUKXMKPLCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 3.41, HBA 5, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: KCZRIODRTNJXOY-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Nc1nc(Cc2cccc(Br)c2)n(-c2ccccc2)n1
InChIKey: RWXUSWPPRILJKF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.2, ALogP 3.2, HBA 4, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1
InChIKey: XVNMFSOURSZTDG-WRBCWBSPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.33, ALogP 2.63, HBA 4, HBD 1, PSA 70.68, QED 0.82
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1
InChIKey: UKUZSCCQLYZLPD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.52, ALogP 3.06, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: JCPMMCWEZKWTTL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 3.56, HBA 5, HBD 0, PSA 53.72, QED 0.67
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1
InChIKey: MVKVGSKEGBOULT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.71, ALogP 3.31, HBA 8, HBD 2, PSA 105.56, QED 0.19
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc(F)c2)cc1
InChIKey: QPSNWMWKJWYOMD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.28, ALogP 4.31, HBA 3, HBD 0, PSA 27.96, QED 0.74
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: BVBNMKUQDVVCCJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.44, ALogP 2.2, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2SC3)cc1
InChIKey: AGSHBGYPRHJHCA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.5, ALogP 5.26, HBA 3, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1
InChIKey: WPZFGJHMTQSCDO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  26856 nM (pChEMBL 4.571000099182129)
Descriptors: MW 425.51, ALogP 4.04, HBA 6, HBD 3, PSA 95.59, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccco2)cc1
InChIKey: MCCOAHYTTDEKOT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.38, ALogP 1.14, HBA 5, HBD 2, PSA 97.64, QED 0.75
Compound (SMILES): N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(F)cc2)cs1
InChIKey: WIPQIRSSKULZCF-JLHYYAGUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.44, ALogP 6.54, HBA 5, HBD 1, PSA 48.71, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1
InChIKey: QBXUIWRVPNNSEM-FNORWQNLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.25, ALogP 3.19, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC1CCCc2ccccc21
InChIKey: WAFMSBTYJSTFGL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.45, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F
InChIKey: KIGZXZVQNMKEFQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2020.39 nM (pChEMBL 5.695000171661377)
Descriptors: MW 366.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2c(C)cccc2s1
InChIKey: JUAZEIBBWPALEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.54, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2
InChIKey: XSUFTDCHOFQYOG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.33, ALogP 2.58, HBA 6, HBD 1, PSA 87, QED 0.73
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: HGZDNPZGDNQMNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.33, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1
InChIKey: XBCVXADUYJZLKZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1
InChIKey: WYIKAJASMFPOTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 4.67, HBA 5, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-RPRRAYFGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1C
InChIKey: YBDLYXXDBQNOJW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.78, ALogP 4.76, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CC(C)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WDOGXNCKAXIVDS-AQNXPRMDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.46, ALogP 3.81, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC
InChIKey: FMRHPEFTSDIZEM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 468, ALogP 4.02, HBA 10, HBD 1, PSA 91.16, QED 0.26
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: WYTJNTVBBHZTLC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.59, ALogP 5.19, HBA 4, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: DZHXZSMPYUMPNL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: CVKVNTVSEVDOLX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.98, ALogP 4.04, HBA 8, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FWBFBHJOMWWQBN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.49, ALogP 3.23, HBA 5, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: XFIGYHUNCNSWNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.33, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): c1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1
InChIKey: QUJGSNAKALYCJO-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 295.35, ALogP 1.71, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: GVLOYUUIHWNJRZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.43, ALogP 1.85, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)CCC[C@@H]1C
InChIKey: FZLFAJLXDXIQDX-OHAZGFPGSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.43, ALogP 2.51, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): O=C(O)CCC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: DYACMNAJQCQSSV-QXMHVHEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 1.53, HBA 6, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: HFFIYZDFUXOJAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.49, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.56