lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: WCLLFLOGMULJSH-BRJLIKDPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.45, ALogP 2.83, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): C(=N/n1cnnc1)\c1nc2ccccc2[nH]1
InChIKey: UNIWRTPPHYVIFV-WLRTZDKTSA-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 212.22, ALogP 1.04, HBA 5, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: UOAYGRKFEABSAL-VXLYETTFSA-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 390.78, ALogP 2.82, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1
InChIKey: FOPWLTXRPLTGAU-YSURURNPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.36, ALogP 3.88, HBA 4, HBD 1, PSA 59.92, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: DZPXDYQJSRSRLF-WYMPLXKRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.87, ALogP 3.18, HBA 6, HBD 2, PSA 101.27, QED 0.5
Compound (SMILES): CSc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: FEUJFHLHUSWSKD-XDJHFCHBSA-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 311.45, ALogP 3.56, HBA 4, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: YXZQFVGYUCERHF-XDJHFCHBSA-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 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: HTHQMBZQXUCNSA-BSYVCWPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.52, ALogP 2.85, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccccc1O
InChIKey: RKMKGEXXUVVZBP-VXLYETTFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1
InChIKey: AAMYPSGMIHVGNJ-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): O=S(=O)(CCc1ccccc1)/N=C/c1cccs1
InChIKey: MATYVFNCSUKKKF-SDNWHVSQSA-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 279.39, ALogP 2.74, HBA 3, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GFFITMCXNVXICV-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O
InChIKey: PGEAWYODMNZPGJ-NTEUORMPSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.3, ALogP 2.02, HBA 5, HBD 1, PSA 63.82, QED 0.5
Compound (SMILES): CC/C(=N\CCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: XYLKYSCKKQQDQA-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.44, ALogP 1.94, HBA 5, HBD 2, PSA 64.93, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JQQLCKJYGSZBKT-LFVJCYFKSA-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 418.55, ALogP 4.09, HBA 7, HBD 2, PSA 85.33, QED 0.48
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: JYGYYQOWHSNLBM-ZHACJKMWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.35, ALogP 4.11, HBA 5, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): CCc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1
InChIKey: YBOPJFYZJACRPD-SFQUDFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.35, ALogP 2.28, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CCOc1ccc(C/C(=N/CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: PYXASOVNELSQPI-IADYIPOJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 358.23 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.59, ALogP 5.91, HBA 5, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1
InChIKey: ACUOUZFYXZRSIC-WOJGMQOQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.32, ALogP 3.97, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1
InChIKey: IKRVHLFAAZPPPA-CVKSISIWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.49, ALogP 3.75, HBA 8, HBD 0, PSA 79.99, QED 0.25
Compound (SMILES): O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: BPIOJCNNAOQBHP-PXNMLYILSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 2.38, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: KDRIBRBDAUHPFM-QJOMJCCJSA-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 423.49, ALogP 3.13, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: COMNRDWXQPLTHT-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.93, HBA 4, HBD 1, PSA 46.51, QED 0.65
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: XSKYLZQRYUCTJO-SZXQPVLSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.45, ALogP 2.71, HBA 8, HBD 0, PSA 110.98, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1
InChIKey: OBRPTBMTKGIPQL-RGVLZGJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.23, ALogP 5.05, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): COc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: FWXICXLDOZJLNX-WGOQTCKBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FFFYLIDSAKFNSD-XQNSMLJCSA-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 410.52, ALogP 2.72, HBA 8, HBD 1, PSA 75.11, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3c(OC)ccc4ccccc34)c2c1
InChIKey: BWUKOBODZHJCND-VULFUBBASA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.54, ALogP 4.96, HBA 6, HBD 1, PSA 72.81, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: JBLPGHAOGSXDIB-ZMOGYAJESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 411.42, ALogP 4, HBA 5, HBD 2, PSA 113.28, QED 0.29
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(OC)cc1
InChIKey: CGATWLVTOIJMGA-DEDYPNTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.74, HBA 6, HBD 1, PSA 68.87, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Br)cc1
InChIKey: WCDLRNWCOVTWOI-ZHACJKMWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.21, ALogP 4.04, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(Cl)c(-c2ccco2)c(Cl)c1)=C(/O)OCC
InChIKey: AQEKUGLDXQUDLY-AGSNZIIGSA-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 398.24, ALogP 5.32, HBA 6, HBD 1, PSA 81.26, QED 0.3
Compound (SMILES): O=C1C(/C=N/c2ccc(F)cc2)=C(O)c2ccccc21
InChIKey: UBEQJTYGPIBSTN-GIJQJNRQSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.26, ALogP 3.69, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIKey: JGHXOQLVCULWEO-KGENOOAVSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.49, ALogP 4.35, HBA 7, HBD 0, PSA 61.53, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: ZBZFBHAQOYYOLJ-JLPGSUDCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.51, ALogP 4.16, HBA 5, HBD 1, PSA 76.35, QED 0.38
Compound (SMILES): CN(CCCCC(=O)/C=N/O)Cc1ccccc1.O=C(O)C(Cl)Cl
InChIKey: QXIXUNPIVOBFEG-KRWCAOSLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.33, ALogP 2.32, HBA 4, HBD 1, PSA 52.9, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: SXIAYJRRGUWZOS-MZJWZYIUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.36, ALogP 3.67, HBA 5, HBD 2, PSA 89.02, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccc(OC)cc2)cc1
InChIKey: ILKZEHQQLJGUBO-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.44, ALogP 3.47, HBA 7, HBD 0, PSA 61.53, QED 0.48
Compound (SMILES): N#Cc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1
InChIKey: SWNZBEFPZYJBGZ-WOJGMQOQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.33, ALogP 2.4, HBA 4, HBD 1, PSA 74.48, QED 0.51
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccccc3C(F)(F)F)cc2n2ccccc12
InChIKey: CGEFEKBCYCSJGL-IPPBACCNSA-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 483.45, ALogP 4.82, HBA 6, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1
InChIKey: PHJGADOWCUPDAB-AFUMVMLFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.45, ALogP 4.58, HBA 6, HBD 1, PSA 85.95, QED 0.37
Compound (SMILES): CC1CCCC/C1=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: BZRVYCIIDHUXRX-RVDMUPIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.38, ALogP 2.22, HBA 6, HBD 2, PSA 127.69, QED 0.65
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIKey: WKTOUULXANESKP-LQSIYPFOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.26, ALogP 3.7, HBA 6, HBD 3, PSA 109.44, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2O)CC1
InChIKey: GXHJDFKWUBEMIV-XSFVSMFZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.41, ALogP 2.57, HBA 6, HBD 1, PSA 57.53, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: REJRUZRZEKNGGI-MFKUBSTISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.58, ALogP 5.22, HBA 7, HBD 1, PSA 60.89, QED 0.36
Compound (SMILES): Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C
InChIKey: RAAABKSMKFJUGA-GIJQJNRQSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 287.43, ALogP 4.84, HBA 3, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): C(=N/n1cnnc1)\c1cccn1-c1ccccc1
InChIKey: WPZGPTBFWCPEAW-CXUHLZMHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.27, ALogP 1.95, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccc(Br)cc1
InChIKey: DKSSXGFTZNCTDE-KEBDBYFISA-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 355.2, ALogP 3.16, HBA 4, HBD 1, PSA 67.24, QED 0.58
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)C1CC1
InChIKey: HMOTYVUWCHRUBV-MSDVTEOZSA-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 293.16, ALogP 2.93, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccc(O)cc1O
InChIKey: FQESQADCJXWSJK-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.29, ALogP 2.17, HBA 4, HBD 3, PSA 81.92, QED 0.44
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccn2C)[nH]n1
InChIKey: QXDLTJZVPLCQFM-RGVLZGJSSA-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 383.41, ALogP 2.2, HBA 7, HBD 2, PSA 102.76, QED 0.48
Compound (SMILES): COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1
InChIKey: BKQJLAWKMNQSHT-JFDXAFBFSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.53, ALogP 4.51, HBA 7, HBD 0, PSA 76.79, QED 0.44
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC
InChIKey: SYMWOTCPDBUIJE-QPSGOUHRSA-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 359.74, ALogP 4.22, HBA 5, HBD 1, PSA 55.74, QED 0.64
Compound (SMILES): O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12
InChIKey: KIZICLZWXALVBN-JYRVWZFOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\c1ccccc1
InChIKey: KMFWGHZDMJGOEA-LINOLGOLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.55, ALogP 5.61, HBA 6, HBD 1, PSA 85.06, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)s2)cc1
InChIKey: OJKHSBGVOPFOMW-CXUHLZMHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.44, ALogP 3.79, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(O/N=C1/CCSc2ccccc21)c1ccccc1
InChIKey: SEOABUFODNEWOK-VKAVYKQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.35, ALogP 3.74, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccncc2)cc1)c1ccncc1.O=S(=O)(O)O
InChIKey: ZPLSBTXVCXVMEV-VKCXLMSBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1
InChIKey: PGOKKUHAILSTRB-RCCKNPSSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.33
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccccc1)CCC2
InChIKey: NMIJDWGTSNPCJX-VHEBQXMUSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.44, ALogP 3.32, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccccc1)=C\c1ccco1
InChIKey: MIRPWNWHWCCNDA-SVSXJNCISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/C3CCCCC3)cc2C1
InChIKey: XFBSNBWSOLCPID-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.46, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl
InChIKey: QUKYFVRLDWWACA-XDHOZWIPSA-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 317.85, ALogP 3.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: UNZIMTSFEOSRMH-XMHGGMMESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 2.54, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: BTVKCRHHJDNWTJ-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 3.07, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIKey: IGCZMBBUSGRFMN-DEDYPNTBSA-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 464.54, ALogP 2.82, HBA 8, HBD 0, PSA 79.12, QED 0.52
Compound (SMILES): O=c1sc(/C=N/Nc2ccccc2)c(Cl)n1Cc1ccccc1
InChIKey: WHBTUJJOXPAIET-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.84, ALogP 4.06, HBA 5, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/c3ccc(C)cc3)oc2c1
InChIKey: KZGXMNHLQZSNPX-ZZEZOPTASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cn1
InChIKey: UBNVVKHJWUESPZ-AUWJEWJLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.3, ALogP 2.12, HBA 6, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1
InChIKey: OPYPSSBAPSYFFS-LFIBNONCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 266.77, ALogP 3.76, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): CC1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1(C(=O)O)c1ccccc1
InChIKey: GZBLEGZPSIEDSO-HKWRFOASSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.38, ALogP 3.72, HBA 7, HBD 2, PSA 147.97, QED 0.56
Compound (SMILES): COc1ccc2nc(Cl)c(/C=N/Nc3ccccn3)cc2c1
InChIKey: IVIKNVBGSTVNPL-VXLYETTFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.76, ALogP 3.74, HBA 5, HBD 1, PSA 59.4, QED 0.45
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12
InChIKey: JKAWOKSLICFPGG-OQLLNIDSSA-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 424.48, ALogP 0.9, HBA 9, HBD 0, PSA 87.71, QED 0.57
Compound (SMILES): CCN1/C(=N/c2ccc(Cl)cc2)SC/C1=C\C(=O)OC
InChIKey: UJMDXQPHEXNXDI-HFVHOCQTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.81, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): Fc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1
InChIKey: WQYPMYJVELQOSF-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.28, ALogP 2.25, HBA 6, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): CC1CCCC(/C=N/c2ccc3c(c2)OCO3)=C1O
InChIKey: FQWGSDSANYLWIV-LZYBPNLTSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.3, ALogP 3.75, HBA 4, HBD 1, PSA 51.05, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccncc1
InChIKey: HEBPYLYLRRELDU-CVKSISIWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: ZAKPQRQYXVKTDH-UDWIEESQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: GYTHAENOSVISSX-RELWKKBWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 0, PSA 92.52, QED 0.53
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-OQGSZNGCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): CCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: DCRWQJRPXZNJRD-YBEGLDIGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.3, ALogP 3.11, HBA 4, HBD 1, PSA 62.8, QED 0.68
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C\c2sccc2C)n1
InChIKey: ACCYXZRLZXXUDX-CHHVJCJISA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.44, ALogP 2.71, HBA 6, HBD 1, PSA 67.24, QED 0.4
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIKey: VMRMKPQSNYOUMW-RGVLZGJSSA-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 341.37, ALogP 2.03, HBA 6, HBD 2, PSA 81.18, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XGYMJVFWAURNHR-FSJBWODESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.83, ALogP 3.97, HBA 6, HBD 3, PSA 133.93, QED 0.3
Compound (SMILES): Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: WMMHVAPAZLFBOI-BYNJWEBRSA-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 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): C=CCOc1ccccc1/C=N/O
InChIKey: PCWLXHIQGXUSCE-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 177.2, ALogP 2.06, HBA 3, HBD 1, PSA 41.82, QED 0.33
Compound (SMILES): NC(=O)/C(=N\O)c1ccccc1
InChIKey: FCVQWDOQFWTHET-YFHOEESVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.16, ALogP 0.35, HBA 3, HBD 2, PSA 75.68, QED 0.38
Compound (SMILES): Clc1ccc(N/N=C/c2ccncc2)cc1Cl
InChIKey: WJFNMDDZICPGQN-LZYBPNLTSA-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 266.13, ALogP 3.83, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1
InChIKey: VKQILKSNTNAHMH-ZCXUNETKSA-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 376.46, ALogP 2.39, HBA 6, HBD 0, PSA 77.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C
InChIKey: QOPHQPYRPJVOFT-FBMGVBCBSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67486 nM (pChEMBL 4.171000003814697)
Descriptors: MW 298.34, ALogP 3.07, HBA 4, HBD 1, PSA 63.83, QED 0.89
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O
InChIKey: XGHJUNGQUGNFCJ-OVCLIPMQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21
InChIKey: XPSHKHBTBXRZIR-VXPUYCOJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.53, ALogP 2.72, HBA 6, HBD 0, PSA 80.97, QED 0.64