lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(C=C(C#N)C#N)c(O)nc2cc1C
InChIKey: TWKVLWXMOQNJMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.27, ALogP 2.99, HBA 4, HBD 1, PSA 80.7, QED 0.79
Compound (SMILES): Cc1occc1C(=O)N=Nc1c(O)n(C)c2ccccc12
InChIKey: FIYQCOXDCCHYJO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.29, ALogP 3.71, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIKey: LYNKGUWFJBNXGW-NTEUORMPSA-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 478.96, ALogP 4.49, HBA 5, HBD 2, PSA 107.08, QED 0.4
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: JUNYYPFCTFDDHR-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1
InChIKey: HAQSRDMWNZNNSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 3.27, HBA 5, HBD 0, PSA 64.8, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCCC4)c23)cc1
InChIKey: IIMARUZOQMCQCP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.43, ALogP 4.36, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: NZRSATICINEBKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.38, ALogP 2.67, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): COC(=O)C(C(=O)OC)=C(/C=C/C=C/N(C)C)N(C)C
InChIKey: ITRXSEXAWFJLNA-FIFLTTCUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 0.78, HBA 6, HBD 0, PSA 59.08, QED 0.24
Compound (SMILES): COc1ccc(OC)c2sc(N3CCCCC3)nc12
InChIKey: IXEVSIFLVVRMPM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.38, ALogP 3.3, HBA 5, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1
InChIKey: KKKQJQHYCBKAGK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.43, ALogP 3.58, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-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 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIKey: FLYPGOLRUGXKMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 2.26, HBA 9, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1
InChIKey: SMEVTEFYLOIHGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.51, ALogP 3.61, HBA 9, HBD 2, PSA 111.39, QED 0.31
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2
InChIKey: SJILNKMYYGQEEV-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 479.53, ALogP 3.69, HBA 6, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1
InChIKey: GSLQKMWETAUABR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.39, ALogP 2.55, HBA 6, HBD 1, PSA 71.3, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: XZCDOTCRXRWIRZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): Cc1cccc(NC(=S)N2CCCCCC2)c1
InChIKey: KCRXPALLWDDZMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.39, ALogP 3.57, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1ccccc1Cn1c(C(=O)OC(C)C)cc2c1ccn2C
InChIKey: DVTKZZXPXFTCQW-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 310.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)[nH]n1
InChIKey: MXOQHTMAVINRAR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.5, ALogP 2.66, HBA 8, HBD 2, PSA 105.56, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIKey: YZMHCMFLUHZCAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.39, ALogP 2.99, HBA 7, HBD 1, PSA 112.43, QED 0.49
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccc(OC(=O)c3ccco3)c1)C(C#N)=C(N)O2
InChIKey: VYTZKXGARZUKOY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.4, ALogP 3.39, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: QVNHSMLTPNGQCW-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.6, ALogP 4, HBA 6, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): CCOC(=O)Cn1nnc2c(sc3nc4c(c(-c5ccc(Cl)cc5)c32)CCC4)c1=O
InChIKey: HBGDJOFPUDYMLA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.91, ALogP 3.77, HBA 8, HBD 0, PSA 86.97, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIKey: XRZOZNILLCTKRX-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.25, ALogP 4.16, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
InChIKey: IJUUDWIVXGTXPF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 2648 nM (pChEMBL 5.577000141143799)
Descriptors: MW 289.31, ALogP 1.33, HBA 3, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)[nH]n1
InChIKey: MXOQHTMAVINRAR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.5, ALogP 2.66, HBA 8, HBD 2, PSA 105.56, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C
InChIKey: IVRQNFFWKFRUPF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 24420 nM (pChEMBL 4.610000133514404)
Descriptors: MW 457.55, ALogP 3.27, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cc4ccccc4nc3Cl)C2)cc1
InChIKey: WJBQYTTXMCSWRD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.88, ALogP 5.48, HBA 5, HBD 0, PSA 67.93, QED 0.4
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
InChIKey: LUQYKMRXHKXPKT-OUKQBFOZSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.57, HBA 6, HBD 1, PSA 72.1, QED 0.72
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
InChIKey: IJUUDWIVXGTXPF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 2648 nM (pChEMBL 5.577000141143799)
Descriptors: MW 289.31, ALogP 1.33, HBA 3, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCOCC3)sc21
InChIKey: KRQACLKXLSKWEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.95, ALogP 3.41, HBA 6, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3Cl)cc2)cc1C(F)(F)F
InChIKey: WGKKYOWPPDHAGQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 16929 nM (pChEMBL 4.769999980926514)
Descriptors: MW 511.82, ALogP 5.43, HBA 6, HBD 2, PSA 106.62, QED 0.35
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(OC)cc2)cc1
InChIKey: HZEBNJIMAAAVHT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.96, ALogP 4.47, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(=N)n(CC(O)c3ccco3)c3ccccc32)cc1.Cl
InChIKey: ZIZLIIUQSDYLDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19854 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 4.59, HBA 5, HBD 2, PSA 67.08, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(=O)CCl)c1cc(Cl)ccc1S2
InChIKey: PGCQRQDEKYDLOT-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 402.32, ALogP 5.25, HBA 5, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CCP(=O)(CC)C(C)(C)CP(=O)(c1ccccc1)c1ccccc1
InChIKey: NSVQTFNRKHDEPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 5.18, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Cn1c(OCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: DGPWBQIRROIGLF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.27, ALogP 2.96, HBA 8, HBD 0, PSA 84.19, QED 0.48
Compound (SMILES): CCOC(=O)Nc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C
InChIKey: MJKWIWJNIFHRIW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.44, ALogP 3.13, HBA 6, HBD 2, PSA 97.39, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(OC)c1
InChIKey: OKYSLUGVEDMPMA-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC3CC3)SC2)c1C.Cl
InChIKey: FRGOEPOOUDNDQW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.44, ALogP 2.31, HBA 6, HBD 1, PSA 50.91, QED 0.91
Compound (SMILES): CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2
InChIKey: GHIWMCFQJSFNSA-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 552.01, ALogP 3.85, HBA 8, HBD 3, PSA 164.94, QED 0.18
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIKey: BZTGYMVSCXQSQG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2004.6 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.35, ALogP 1.86, HBA 3, HBD 0, PSA 28.48, QED 0.83
Compound (SMILES): O=c1sc2ccccc2n1COc1ccc(Cl)cc1
InChIKey: LHVBNQBWEBDKBC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.76, ALogP 3.75, HBA 4, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIKey: ZKZJBGVZECGCQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 509.59, ALogP 5.36, HBA 6, HBD 2, PSA 113.94, QED 0.32
Compound (SMILES): Nc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccn1
InChIKey: ROWCHIVIVRDWSM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  82910 nM (pChEMBL 4.080999851226807)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.54
Compound (SMILES): CCCCN(N=Nc1nonc1OC)c1nonc1OC
InChIKey: KDAGDSWPJPHLFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.28, ALogP 1.78, HBA 10, HBD 0, PSA 124.26, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1
InChIKey: XYHKGPIVBRCZEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.93, ALogP 5.33, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nc[nH]n2)cc1
InChIKey: QNEULGGZGQPUGR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 194.63, ALogP 2.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2O)cc1Cl
InChIKey: HLMAAXQVSYQPOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.67, ALogP 2.42, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: DJVSQJIKQVFYCP-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 422.49, ALogP 2.26, HBA 8, HBD 1, PSA 93.88, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCCC1
InChIKey: VMYMRUORUNDDKN-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 379.49, ALogP 3.97, HBA 5, HBD 0, PSA 63.16, QED 0.69
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YFVDJUAQNFUABI-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 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2cc3c(cc21)OCO3
InChIKey: ORUDRXPDWGMAOM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 4.4, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: YJHXKBQPSIPYQO-PTNGSMBKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.85, QED 0.53
Compound (SMILES): CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIKey: HQMQFHFVFAVFDV-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCc1cccc(NC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)c1
InChIKey: VMJHQJXPKGKKLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.51, ALogP 4.41, HBA 4, HBD 1, PSA 78.19, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1C
InChIKey: SJOSHFXQCFPBPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 4.28, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1CCO
InChIKey: ZORUCKJDMLKIQX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 175.23, ALogP 2.01, HBA 1, HBD 2, PSA 36.02, QED 0.72
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21
InChIKey: QLXFCVKKMQTOAJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.55, ALogP 2.24, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC
InChIKey: GRAIFEBEUVOQFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 3.14, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(O)cc2)ccc1N
InChIKey: JGXPJGJSAMZYBO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 3.03, HBA 3, HBD 3, PSA 58.28, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: OQHSWXPUCGOBBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.47, ALogP 4.72, HBA 8, HBD 1, PSA 94.68, QED 0.24
Compound (SMILES): CC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIKey: QRFXWUZQZNSJDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.07, ALogP 4.7, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC2OCCc3ccccc32)c(O)c1
InChIKey: WKBVYFRIOIMZBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.35, ALogP 2.44, HBA 4, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: CSKHWXZLDXSYSP-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 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.34, ALogP 4.14, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GJNXGTZWNHRTKC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 424.53, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIKey: KZKVECHCWKVMNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.43, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: WRMMTKDIJFSDHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.25, ALogP 2.55, HBA 6, HBD 2, PSA 115.29, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C[S+]([O-])c2cccc(C(F)(F)F)c2)o1
InChIKey: IYSAIZCQEHKFBT-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 318.27, ALogP 3.3, HBA 3, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1
InChIKey: GADVEFHCFCYFLT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.36, ALogP 4.57, HBA 4, HBD 1, PSA 59.61, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
InChIKey: AVKYYNBEIMEXIH-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 403.41, ALogP 3.19, HBA 5, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)Cc1nc(O)c2cc(Br)cc(Br)c2n1
InChIKey: MITYLLUYVYBCRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.2, ALogP 3.6, HBA 5, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1ccc(Br)cc1
InChIKey: QARIOAFKWVRWIH-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 309.12, ALogP 2.73, HBA 4, HBD 2, PSA 75.32, QED 0.51
Compound (SMILES): CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIKey: HYXQWTHANXPQHU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 3.09, HBA 6, HBD 1, PSA 91.28, QED 0.67
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: HXZJLXOBJVKRCC-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 415.54, ALogP 4.75, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: VHIZNIQAWOPSPS-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 491.62, ALogP 4, HBA 8, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): COc1ccc2occ(C(=O)c3ccccc3)c2c1
InChIKey: WBIYZPQWXHJJEE-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 252.27, ALogP 3.67, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC
InChIKey: UEZHWVANBSLPDF-GXDHUFHOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.05, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: KFFVCIJIPHWSOA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.44, ALogP 2.59, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: XPFYZPQFFRMZKY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccco4)cc3c2=O)cc1
InChIKey: LPFNKZLAUCROSG-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 415.45, ALogP 4.18, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIKey: QVCVYPWCJYUOSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.48, ALogP 1.82, HBA 9, HBD 2, PSA 119.94, QED 0.32
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: FRGCOOWEOHINOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 4.73, HBA 6, HBD 0, PSA 74.57, QED 0.51
Compound (SMILES): CN(Cc1ccco1)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: QCNZVZJVADUKQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.55, ALogP 2.71, HBA 5, HBD 2, PSA 108.72, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: FEBCDLKZEDLILY-GQCTYLIASA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.37, ALogP 2.23, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
InChIKey: BPVXRCNZOAFWOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 546.74, ALogP 5.41, HBA 8, HBD 0, PSA 82.78, QED 0.25
Compound (SMILES): O=C1CC(CSc2ccc(Cl)cc2)=NN1
InChIKey: NWIYVZZDWHHYGV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 240.72, ALogP 2.31, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc([N+](=O)[O-])c1
InChIKey: YSVDKZKWVKRSJG-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 437.17, ALogP 3.53, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): COc1ccc(/C(C)=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: CJSSQWGGVIFRNX-UKTHLTGXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1
InChIKey: JSDGALRULUIFBR-PDGQHHTCSA-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 470.6, ALogP 3.28, HBA 7, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(O)c(OC)c2)cc1
InChIKey: AGIHMWDHSMXRHE-ZHZULCJRSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.43, ALogP 4.24, HBA 5, HBD 1, PSA 71.36, QED 0.65