lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: YIGBSQVLQFJCDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc21
InChIKey: GLCZABYFEMMPFG-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 438.56, ALogP 5.28, HBA 5, HBD 0, PSA 58.98, QED 0.4
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIKey: GCFPJKWCGPBCLC-MDZDMXLPSA-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 415.47, ALogP 2.06, HBA 6, HBD 3, PSA 97.92, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2
InChIKey: OKNYPLINMPVUFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.4, ALogP 3.79, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIKey: QWYBMIQGHJNHDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 1.94, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CCFWMLBIZUVFHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.4, ALogP 3.42, HBA 5, HBD 1, PSA 74.66, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NC2CCCCC2)cc1
InChIKey: WKJAXTXVFWURFQ-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 322.5, ALogP 3.82, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIKey: BDDPXUZRHMQXHU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.33, HBA 6, HBD 0, PSA 75.4, QED 0.38
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1
InChIKey: QZWYADYTGKLZQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.54, ALogP 3.04, HBA 6, HBD 2, PSA 55.12, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)no1
InChIKey: UQJOWWRFGXPRSO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 413.5, ALogP 3.42, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: QGTSYVOLLFJHAH-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 492.67, ALogP 2.01, HBA 8, HBD 0, PSA 91.64, QED 0.55
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc2cnccc12
InChIKey: XDMZXVDNAGXBPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.36, ALogP 3.51, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIKey: KLNRXAWZZKEUIQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.32, ALogP 1.54, HBA 5, HBD 2, PSA 88.1, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIKey: KEWCGDMCMSRWDQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.87, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: MPUWVYOSMLOBGW-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 336.39, ALogP 2.83, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1
InChIKey: ZGDMZBQVYDRREE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.26, ALogP 2.95, HBA 4, HBD 2, PSA 80.73, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PPPHOQFSIXVYRL-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 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 78.92, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccnc3SC)sc2c1
InChIKey: YGELDKNXTQNKGS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.42, ALogP 3.67, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3
InChIKey: VABWNVQJWCRQBV-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 324.48, ALogP 2.2, HBA 7, HBD 2, PSA 61.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1
InChIKey: VGTKHURTHBFCHG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 0, PSA 84.22, QED 0.46
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1
InChIKey: XGVRPQDHOVUGQI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.4, ALogP 3.65, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): O=C(c1ccccc1)n1c(=S)nc2ccccn21
InChIKey: IPVMSPLJNIIFKI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.3, ALogP 2.55, HBA 5, HBD 0, PSA 39.3, QED 0.63
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@H]1c2cc(Br)ccc2OC[C@H]1CO
InChIKey: CRXUCUSHMRJHLJ-BMLIUANNSA-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 460.16, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1Cl)CC2
InChIKey: VHCZYBSUTHBEDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.79, ALogP 3.83, HBA 5, HBD 0, PSA 64.84, QED 0.62
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1
InChIKey: CITSPJPHVMRZRI-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.78, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: XYRIATIHLAETKO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.81, ALogP 6.98, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CC1(C)CC(N(CCc2ccccc2)Cc2ccccc2)CCO1.Cl
InChIKey: WZTDSMYAKCOIOH-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 323.48, ALogP 4.69, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: SPNNEPQLTTUSOV-WDZFZDKYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 1.47, HBA 6, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC=O
InChIKey: QBOGNXYNFGASOG-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.34, ALogP 2.69, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1cccnc1
InChIKey: JFTJURXXWDEBAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.3, ALogP 3.67, HBA 6, HBD 0, PSA 82.54, QED 0.53
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIKey: YNDCIGVPNHQHLU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 509.65, ALogP 2.65, HBA 7, HBD 2, PSA 128.03, QED 0.45
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCCN3CCCC3=O)[n+]2[O-])cc1
InChIKey: GYUWTCJRPFPDQX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.37, ALogP 0.85, HBA 8, HBD 1, PSA 129.47, QED 0.24
Compound (SMILES): N#CCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(F)cc2)n1
InChIKey: GOXNNUSIVUHQJV-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.47, ALogP 3.87, HBA 5, HBD 1, PSA 73.95, QED 0.5
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1
InChIKey: VMKIDRYJFPQFDW-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 362.43, ALogP 3.43, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3
InChIKey: SOCZTSTYAHRSNO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.37, ALogP 5.29, HBA 5, HBD 0, PSA 47.78, QED 0.43
Compound (SMILES): Clc1ccccc1-c1n[nH]c(-c2ccccc2)n1
InChIKey: AHWJVKKSEVAPMR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(Cl)cc3Cl)ccc21
InChIKey: BDNOMYXKJHTAPK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.34, ALogP 4.71, HBA 4, HBD 3, PSA 71.31, QED 0.25
Compound (SMILES): O=C(COc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIKey: PKMNMWMKPQAKBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 4.48, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: ZUTDAWTWLZTAEP-AUWJEWJLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.51, ALogP 3.69, HBA 8, HBD 2, PSA 120.94, QED 0.42
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1
InChIKey: PIIGSHULXOJNNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.94, ALogP 3.41, HBA 4, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCOC(=O)CN1NC2(CCC(C)CC2)N=C1S
InChIKey: WCRASYGYHSZOGK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.39, ALogP 1.56, HBA 5, HBD 2, PSA 53.93, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(C)cc1
InChIKey: UCJWPLQWDAAVMD-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.52, ALogP 4.03, HBA 6, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): Sc1nnc2nnc3ccccc3n12
InChIKey: JWXIEVCLWJHLBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.23, ALogP 0.96, HBA 6, HBD 1, PSA 55.97, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIKey: BFJQGJJCCRAGDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.58, ALogP 3.09, HBA 6, HBD 2, PSA 129.88, QED 0.5
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: WASACFKLYNLLTJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.22, ALogP 3.58, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)c1
InChIKey: GFDCMKJJUIAILQ-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 361.4, ALogP 2.71, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2Cc3ccccc3C2)CC1
InChIKey: QJGUPGVZOXRJHO-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 392.52, ALogP 3.31, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): COc1cccc(N(C(=O)c2cccs2)c2nc3ccccc3s2)c1
InChIKey: OBKNWEPTTGZTBB-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 366.47, ALogP 5.34, HBA 5, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CC(C)Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIKey: YPXFKUVCMSIRGC-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 366.47, ALogP 4.05, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)F)cc3)ccc2[nH]1
InChIKey: CCKGVFBDIDGUCU-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 361.42, ALogP 4.98, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: MTRZTAUCBYTDQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.46, ALogP 4.67, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): C=C(C)C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: JBOGIULJDVDVQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.34, ALogP 2.78, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Cc1ccc(-c2noc(COc3ccccc3C)n2)cc1
InChIKey: YNKNINZSRGAGEB-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 280.33, ALogP 3.93, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: QGNKCPKDZSWTBC-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 374.42, ALogP 1.82, HBA 5, HBD 4, PSA 112.47, QED 0.48
Compound (SMILES): O=C1C2C3C=CC([C@@H]2C(=O)N1C1CCCCC1)[C@H]1C(=O)N(C2CCCCC2)C(=O)C31
InChIKey: MCOZDZJHNKOQRG-HEBWOLTKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.51, ALogP 2.67, HBA 4, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccc(NC(S)=NC(=NCS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: IFSZFVFDRIAQPN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.56, ALogP 4.27, HBA 4, HBD 2, PSA 80.12, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1csc(Cc2ccccc2)n1
InChIKey: IFLSPKSCDWIOKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: DXXTUWLUMLDCIK-GDNBJRDFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 3.49, HBA 5, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1C
InChIKey: HYPDOIOMLRKUMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.47, ALogP 4.74, HBA 7, HBD 1, PSA 94.05, QED 0.46
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1
InChIKey: AZYJVOGYWXOECX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.54, ALogP 3.14, HBA 7, HBD 0, PSA 89.29, QED 0.47
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: GOTDNKUZEAZGFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.24, ALogP 6.65, HBA 3, HBD 1, PSA 34.39, QED 0.32
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UUKHMCQBTJVIKW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.75, ALogP 4.12, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(C(=O)c2cc(Cl)ccc2F)C1
InChIKey: UYOGIKDWKWMGOR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.87, ALogP 4.24, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: QJMNVKFKIADDKH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.95, ALogP 5, HBA 5, HBD 1, PSA 75.6, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2C)cc1[N+](=O)[O-]
InChIKey: WSGKNENCCOTIEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.32, ALogP 3.53, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: CCQIPXRDRNIAKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1
InChIKey: ZNJMSSQNDRGMKV-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 443.51, ALogP 1.69, HBA 8, HBD 0, PSA 89.15, QED 0.47
Compound (SMILES): CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIKey: WMLCTGLPPRZKEU-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 438.51, ALogP 2.71, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: NIDULHMLERISFI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.29, ALogP 5.49, HBA 4, HBD 2, PSA 50.72, QED 0.48
Compound (SMILES): Nn1c(Nc2ccccc2)nc2ccccc21
InChIKey: PBEIJMIMHTVPST-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.27, ALogP 2.49, HBA 4, HBD 2, PSA 55.87, QED 0.66
Compound (SMILES): N#Cc1cc(Sc2ccccn2)c([N+](=O)[O-])cc1C#N
InChIKey: DCQKOJCGMKFVRM-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 282.28, ALogP 2.88, HBA 6, HBD 0, PSA 103.61, QED 0.63
Compound (SMILES): NC(=O)C1CCCNC1
InChIKey: BVOCPVIXARZNQN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 128.18, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: OFUWISYAASIOSN-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 464.52, ALogP 2.55, HBA 8, HBD 0, PSA 123.89, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c(Br)c(=O)[nH]n12
InChIKey: QPEZDIGJFPQFOH-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 304.15, ALogP 2.76, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: JZLIRWOEBPNNEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.58, ALogP 3.3, HBA 6, HBD 0, PSA 73.81, QED 0.72
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCC2
InChIKey: OLVFOFYIPMTXTH-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1602 nM (pChEMBL 5.795000076293945)
Descriptors: MW 430.52, ALogP 2.5, HBA 10, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccccc1OC)C(C#N)=C(N)O2
InChIKey: KPJRRWCLHUKDJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 2.59, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CC(C)NC(=O)CCNC(=O)c1ccc(F)cc1
InChIKey: OKNPSYKALIWKHG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.29, ALogP 1.47, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC(C)N1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIKey: PEWNJAGVBWDEKF-NIVQCIBKSA-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 329.49, ALogP 4.57, HBA 4, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C1C=CC(=NNc2ccccc2)C=CC1=O
InChIKey: FANCAJKOSFUJAW-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 226.24, ALogP 1.72, HBA 4, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)o1
InChIKey: IBZCYWMGCBNKEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.47, ALogP 4.48, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): Clc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: RBYKWIYTYCYFOG-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.77, ALogP 3.89, HBA 1, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1
InChIKey: XGMCYKRHLKWXRB-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 349.42, ALogP 5.1, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CNC2CCCCC2)cc1
InChIKey: AZLIJBXIYNQDQZ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9159 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.58, ALogP 5.45, HBA 4, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): Cc1cccc(C)c1OC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: QDIBROZJVKGXOA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 12175 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.38, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1O
InChIKey: QZQICDMSOGFHGN-XYOKQWHBSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.39, ALogP 4.03, HBA 5, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: MEPMXLSZJPXZAH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.35, ALogP 1.91, HBA 6, HBD 3, PSA 134.31, QED 0.71