lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(c2cc3[nH]c(S)nc3cc2F)CC1
InChIKey: VCSNQDQAKBSYLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.27, HBA 5, HBD 2, PSA 61.46, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O
InChIKey: XBPSXGZLIOMLQY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.4, ALogP 0.35, HBA 6, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(O)c(OCC)c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ONQLZXMLZPVABZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.52, ALogP 2.3, HBA 6, HBD 1, PSA 82.55, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: HAJUZHWOPHZKNZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.34, ALogP 3.86, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCCC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: YDLMGZKDOGOGKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: NPKCSLMQNNUGCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.06, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCN(CC)c1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: LUURBQJWILSPPZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 341.44, ALogP 4.05, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: YZZMLZCSPXWQRI-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 270.33, ALogP 3.51, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1
InChIKey: NBGGPEHUBYONTB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 3.9, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)o1
InChIKey: MRGZPBXZDLCNMZ-GHXNOFRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.41, ALogP 2.97, HBA 5, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: KZNLFMDVONQYPI-RMKNXTFCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 305.33, ALogP 4.11, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: TYKIKQYJBYCZDB-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 273.34, ALogP 3.89, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC
InChIKey: BTJSKXZWCMEXJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.53, ALogP 3.2, HBA 8, HBD 3, PSA 132.06, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N
InChIKey: INCPKQPXGWNQOO-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 284.32, ALogP 3.61, HBA 4, HBD 1, PSA 67.11, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: KUPKLCBPCGTBMX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91115 nM (pChEMBL 4.039999961853027)
Descriptors: MW 274.23, ALogP 2.64, HBA 5, HBD 1, PSA 102.45, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIKey: RDLPRIJTWMTJTH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccncc3)n2)cc1
InChIKey: MOBOICBBXAVHFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 103.19, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIKey: BDOICQDJISCUTB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.87, ALogP 1.57, HBA 6, HBD 2, PSA 114.04, QED 0.77
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccccc1
InChIKey: SSYAUVNBEGNTHT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.38, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12
InChIKey: UBONFVZHIHKJBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.47, ALogP 3.9, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIKey: XIXCJTSEWRSESZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.2, ALogP 5.27, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: FXYFDLSNCLJHMY-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.97, ALogP 3.18, HBA 5, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: HUWJGXNBQBUARJ-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 353.38, ALogP 2.62, HBA 5, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: JEMDFWPKMWYJLD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O
InChIKey: FTCJJPFQWWUBGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.47, ALogP 4.25, HBA 5, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: HUMYIABIQUEZGF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.46, ALogP 3.29, HBA 7, HBD 1, PSA 90.41, QED 0.68
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1
InChIKey: WQDAAKIYFYJSFN-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 TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 336.23, ALogP 3.03, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): CCOC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: JWNKTKKBPANCLR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.43, ALogP 1.68, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): COc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: LBIXANLNKKWPGK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.55, ALogP 4.12, HBA 8, HBD 1, PSA 100.1, QED 0.43
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])Nc1cccc(F)c1
InChIKey: DWNVBBROXPNEEY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.35, ALogP 3.53, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)cc1c(O)nncn12
InChIKey: KXJWAEXDONFCJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 199.21, ALogP 1.9, HBA 4, HBD 1, PSA 50.42, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)CCC2
InChIKey: JLEITYNLKAXFNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.43, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1
InChIKey: RFMSJYSXMZRNAC-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 466.56, ALogP 3.33, HBA 7, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: DTBNAXOZCXXWDM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.51, ALogP 4.7, HBA 8, HBD 0, PSA 69.38, QED 0.41
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1
InChIKey: AAORDTZDTMACMK-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 363.35, ALogP 1.84, HBA 7, HBD 2, PSA 127.64, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NGIHSUMPEUDPGI-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 395.43, ALogP 1.59, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NN=C(S)Nc2ccccc2)C1=O
InChIKey: ZODHDCQBQXQOQE-ZRDIBKRKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.41, ALogP 1.43, HBA 5, HBD 4, PSA 102.9, QED 0.12
Compound (SMILES): NCCNC(=S)S
InChIKey: NJGRNRAXMBFJJY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 136.25, ALogP -0.25, HBA 2, HBD 3, PSA 38.05, QED 0.36
Compound (SMILES): Cc1ccn2c(Nc3ccccc3)c(-c3c[nH]c4ccccc34)nc2c1
InChIKey: QPBMAJXYQIHLEN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(NCCO)c(F)c(F)c12
InChIKey: RQSNRKFSTICTSR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.29, ALogP 3.52, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ZTZNPEAFKDHEEG-IBGZPJMESA-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 338.41, ALogP 2.97, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIKey: YAYDMJNTBGROTD-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 204.19, ALogP 1.48, HBA 3, HBD 3, PSA 86.21, QED 0.69
Compound (SMILES): CC1CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC(C)O1
InChIKey: YYDPYCVTMNIQCM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.25, ALogP 4.05, HBA 6, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C
InChIKey: NNNYBKWFBWNLCS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 4.95, HBA 5, HBD 0, PSA 55.32, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C
InChIKey: HGIVTQHWIGAJIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.46, ALogP 4.02, HBA 7, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: WYKRUWRRBUBZQT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.41, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: PLISQVZGUCUXSY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 9526.49 nM (pChEMBL 5.019999980926514)
Descriptors: MW 480.52, ALogP 5.12, HBA 7, HBD 0, PSA 84.84, QED 0.35
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1Cl
InChIKey: GWOULEAFGGDFFZ-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 351.86, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: NERVHJAUYJSQQN-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3161 nM (pChEMBL 5.5)
Descriptors: MW 287.27, ALogP 2.3, HBA 4, HBD 2, PSA 96.6, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn[nH]n1
InChIKey: NAOHMNNTUFFTBF-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 156.14, ALogP -0.69, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIKey: JQWCAEYKTXUXNQ-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 417.56, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: ZVLJOTMRVCAENI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 3.83, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIKey: WEBXUXIBBSKESV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.47, ALogP 3.34, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
InChIKey: AFRMIDLDUGFWJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.19, ALogP 2.73, HBA 4, HBD 2, PSA 70.5, QED 0.66
Compound (SMILES): CCCCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: IRCNGYPTZXRGFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.36, ALogP 4.64, HBA 5, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): COCc1cc(O)nc(N=C(N)Nc2ccc(C)cc2)n1
InChIKey: TVVKLIKJOPJUQU-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 287.32, ALogP 1.7, HBA 5, HBD 3, PSA 105.65, QED 0.58
Compound (SMILES): CC(=S)c1c(C)cc2cc(C)ccn12
InChIKey: FVRVPIZCEZYCIM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 203.31, ALogP 3.29, HBA 2, HBD 0, PSA 4.41, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
InChIKey: ZKJYFBQKOMMDJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.4, ALogP 2.85, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1
InChIKey: DOQFEBXARDVOQO-RUDMXATFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 5.17, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1
InChIKey: XPXALAIYTFJSFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21
InChIKey: ZXJLPKUOLZHBNG-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 494.57, ALogP 3.17, HBA 8, HBD 2, PSA 115.34, QED 0.37
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: SIRWCSKPXZZZGI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 312.41, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(C)c(N=C(S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GMUWTCFDEBOQKF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.82, ALogP 5.25, HBA 2, HBD 3, PSA 53.49, QED 0.2
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: JIYQEGVUIRJANB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1
InChIKey: YXTKLFGOROVLKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.53, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: YUTBOPAMPWHRDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.84, ALogP 4.41, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIKey: LFYRFCRFKSGEMR-WDZFZDKYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.4, ALogP 2.93, HBA 4, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(S)n2-c2ccccc2)cc1
InChIKey: GVSVUBISEJFHJQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cccc1O
InChIKey: WPFIJMIBEGNIHW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 292.42, ALogP 5.2, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccccc1
InChIKey: YSUCWSWKRIOILX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1
InChIKey: FUQGIYDZGLORRC-XBXARRHUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): Cc1ccc(-c2noc(CSc3ccccc3)n2)cc1
InChIKey: IXBCTTJRBIXXMI-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1
InChIKey: WJTRPDBFQYZKSK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.22, ALogP 1.54, HBA 6, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1
InChIKey: IQEVOBUBZVOUDA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.76, ALogP 2.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1
InChIKey: NYEXQTFCVPYYHX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 3039 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.29, ALogP 2.66, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: TXDUUWAYDUZIHK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.45, ALogP 4.98, HBA 7, HBD 1, PSA 85.84, QED 0.32
Compound (SMILES): CCN(CC)C(=S)SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: IRMNUGAFPPNLKP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 20513 nM (pChEMBL 4.690000057220459)
Descriptors: MW 425.58, ALogP 5.31, HBA 5, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIKey: PWRYAZROQMECNK-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 307.74, ALogP 0.6, HBA 6, HBD 1, PSA 87.09, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Oc1ccccc1)oc1ccccc12
InChIKey: VYYAZFIHXITYML-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 361.4, ALogP 5, HBA 4, HBD 1, PSA 60.7, QED 0.54
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCc1nc(O)c2ccccc2n1
InChIKey: OYJMHBWMRQYJDV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.43, ALogP 4.03, HBA 6, HBD 1, PSA 63.83, QED 0.56
Compound (SMILES): CCOc1c(C=C(C#N)C#N)c2ccccc2n1CC
InChIKey: JLOZCBLXISOFCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 3.49, HBA 4, HBD 0, PSA 61.74, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21
InChIKey: JXUGSXOSZMZDGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.47, ALogP 2.12, HBA 12, HBD 1, PSA 160.96, QED 0.45
Compound (SMILES): Cc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: BMPGAVJJJFFABI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 5.44, HBA 5, HBD 1, PSA 96.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: PBIGZFXZDWCSRR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.61, ALogP 4.11, HBA 7, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O
InChIKey: LIKRPCBMOHAHGJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.41, ALogP 4.36, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: LKVRUAHOVWEHOG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: CDDOXDZCALGTNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccccc1
InChIKey: DJMAOPHLPQZILA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.07, HBA 5, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: HPQSPHVGPKYIMI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP 1.45, HBA 6, HBD 1, PSA 82.82, QED 0.84
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: RQUKVQUZBNLRMN-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.51, ALogP 3.66, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): CCCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: KPGCRNWZRXGTOK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.37, ALogP 2.72, HBA 6, HBD 2, PSA 84.92, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21
InChIKey: XWEWIQCAIBLPHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.31, ALogP 3.08, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(O)nc2S1
InChIKey: PVTYDKLZQBQGRH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.41, ALogP 2.3, HBA 11, HBD 2, PSA 149.09, QED 0.43
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1
InChIKey: XNFITKQJNDDRLR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.5, ALogP 3.77, HBA 7, HBD 2, PSA 96.45, QED 0.48