lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: AURYUHWOUYTUNF-LFIBNONCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.4, ALogP 3.18, HBA 6, HBD 1, PSA 97.65, QED 0.43
Compound (SMILES): COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
InChIKey: UTLSVICKBWQXGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): Cn1cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: ZUHHRNRDHULMRS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 304.42, ALogP 2.57, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): COc1ccccc1Nc1nc2ccc(C)cc2cc1C#N
InChIKey: ABSLGDYKEIWQEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIKey: PNPCILXOXHPNBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.25, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1
InChIKey: XJYUZJBGRSNVKZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.32, HBA 5, HBD 0, PSA 47.26, QED 0.55
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)N1CCCc2ccccc21
InChIKey: NDSCASPUZDGXFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.34, ALogP 5.83, HBA 5, HBD 0, PSA 50.5, QED 0.34
Compound (SMILES): COc1coc(C(O)C[N+](=O)[O-])cc1=O
InChIKey: OJBOSPIPTADOOZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 215.16, ALogP -0.04, HBA 6, HBD 1, PSA 102.81, QED 0.56
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIKey: TXDQVPDOLPKDCW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.06, HBA 5, HBD 2, PSA 111.42, QED 0.83
Compound (SMILES): Cc1cc2nc(N)sc2cc1C
InChIKey: IODWHFFPQHUDAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: UNVKYJSNMVDZJE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.41, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIKey: QBVXKDJEZKEASM-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.9, ALogP 11.25, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SMHKQXIBPKFVAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.31, ALogP 4.01, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12
InChIKey: HYKNYFJFLPXZRE-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 289.81, ALogP 3.34, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1F
InChIKey: WJKSAAMASVSOCA-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 337.19, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1
InChIKey: QSHVIARCYFTFBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.47, ALogP 4.1, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIKey: FDEDAMPIZZBCAQ-GHXNOFRVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.23, ALogP 2.95, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: QKXJTTNMONNDDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.5, ALogP 3.86, HBA 6, HBD 0, PSA 58.97, QED 0.66
Compound (SMILES): Cc1cccc(C(C)(C)C)c1OCCCCN1CCCC1.O=C(O)C(=O)O
InChIKey: YDZURLQMHDWRSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.46, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1
InChIKey: FZZDVSIOIPMZDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 502.57, ALogP 3.45, HBA 7, HBD 1, PSA 88.54, QED 0.47
Compound (SMILES): COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1
InChIKey: SQTTWUISZKOQOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.47, ALogP 3.47, HBA 8, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N(C)C1=O
InChIKey: SHUCYIMORGELOY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 400.41, ALogP 1.89, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): Cc1nc(S)nc(O)c1CCOc1ccccc1
InChIKey: UTFOWEWYIFSQOY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 2, PSA 55.24, QED 0.66
Compound (SMILES): COc1cc(C(=O)Nc2nc(OC)c(-c3ccccc3)c(OC)n2)cc(OC)c1OC
InChIKey: YWMOELJWSYNNFR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.44, ALogP 3.44, HBA 8, HBD 1, PSA 101.03, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)cc1
InChIKey: SRASRZNSYKICLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.52, ALogP 4.46, HBA 3, HBD 2, PSA 53.18, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
InChIKey: YPTXSWQOVUDKBR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.49, ALogP 3.4, HBA 8, HBD 1, PSA 80.66, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BBECLNISPGRBMN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42920 nM (pChEMBL 4.369999885559082)
Descriptors: MW 500.52, ALogP 2.73, HBA 9, HBD 3, PSA 187.28, QED 0.25
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCN(C)CC2)sc(C)c1-c1ccccc1
InChIKey: PSZBMABCBLQDMS-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 = 22387 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.57, ALogP 4.06, HBA 5, HBD 1, PSA 45.14, QED 0.36
Compound (SMILES): Cc1nnc2ccc(N3CCCC3)nn12
InChIKey: ODRDNKHQIVRNRC-UHFFFAOYSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 203.25, ALogP 1.03, HBA 5, HBD 0, PSA 46.32, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1
InChIKey: VIXBMVYOMQUCAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.41, ALogP 5.35, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: MOFZYTWOPPTCMO-MOSHPQCFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.54, ALogP 4.1, HBA 9, HBD 2, PSA 120.39, QED 0.27
Compound (SMILES): N#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1
InChIKey: FZHYPTZVJHBULK-QINSGFPZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.33, ALogP 4.39, HBA 4, HBD 1, PSA 56.91, QED 0.56
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIKey: REJJEVDRSBRWGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 2.05, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1
InChIKey: MEOBVDKBNAVXCV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccccn1
InChIKey: JBCHRHTXJQWOSM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)no1
InChIKey: LUAMVWBTLQSIHQ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 1.91, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCC1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FNFQXHMKSUJOJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.43, ALogP 0.99, HBA 5, HBD 3, PSA 121.6, QED 0.67
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: AYFLJOXBCZEKAJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.39, ALogP 4.57, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1
InChIKey: BJBBWOZIFTXFML-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.91, ALogP 5.88, HBA 3, HBD 0, PSA 46.09, QED 0.37
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: PROGRNRRJJYCNX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.59, ALogP 5.63, HBA 6, HBD 0, PSA 78.21, QED 0.28
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2[nH]cnc3ncnc2-3)c1
InChIKey: PEHQMBOYUOPPFC-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 313.39, ALogP 2.65, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(Cc1ccco1)C(=O)c1ccco1
InChIKey: HEXMJJGHWGOAEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.44, ALogP 4.3, HBA 5, HBD 1, PSA 88.83, QED 0.64
Compound (SMILES): COc1cccc(-n2c(SCc3cc(=O)oc4cc(O)c(O)cc34)nc3ccccc3c2=O)c1
InChIKey: UIJVLXZGLBZCPF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 474.49, ALogP 4.2, HBA 9, HBD 2, PSA 114.79, QED 0.17
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)N1CCCc2ccccc21
InChIKey: HOQFVIAOGSBDFY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.47, ALogP 3.19, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1
InChIKey: HAGKTEWJBZQOAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.87, ALogP 4.4, HBA 5, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): CNc1ccc(SC#N)cc1.Cl
InChIKey: PDIPRJJTIVTNEW-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 164.23, ALogP 2.3, HBA 3, HBD 1, PSA 35.82, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cc(Br)ccc2s1
InChIKey: BPCOOALILINGHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.18, ALogP 3.37, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: BOJKPZJBTFHKKG-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 353.45, ALogP 3.61, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: BZQUHMAOJLSBRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.43, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc(Br)cc2O)nc1
InChIKey: LNEIJHADQFDCAH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.2, ALogP 4.56, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCCN1CCOCC1)OCO3
InChIKey: XECLOLKCJBOQIH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.55, ALogP 1.43, HBA 8, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: HTBWZVXYGBAYPV-RNAHPLFWSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 510.59, ALogP 5.04, HBA 6, HBD 2, PSA 89.79, QED 0.35
Compound (SMILES): CC(NC(=O)Nc1ccc2c(c1)OCO2)C1CCCO1
InChIKey: UWYFVRAUQZQJTC-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 278.31, ALogP 2.1, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: OIVBSYHOGNWSHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.52, ALogP 2.81, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): CC(=O)Nc1nc(C2COc3ccccc3O2)cs1
InChIKey: VOAZWWCFRZTFNR-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 276.32, ALogP 2.61, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): C[n+]1cc(-c2ccccc2)n2c1CCCCC2.[I-]
InChIKey: STIVFNCLCYUEFR-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 227.33, ALogP 2.71, HBA 1, HBD 0, PSA 8.81, QED 0.66
Compound (SMILES): O=CNn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccco4)c32)c1=O
InChIKey: DTERAJUJALBSQC-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.34, ALogP 3.16, HBA 7, HBD 1, PSA 103.16, QED 0.49
Compound (SMILES): O=C(Oc1cccnc1O)c1cccc(Cl)c1
InChIKey: TVVVIJDMLMSZOM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 249.65, ALogP 2.66, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccs1
InChIKey: RVYKLUWAUOHVNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.47, ALogP 2.71, HBA 5, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1
InChIKey: DCQXSZWEEDQBBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CSc1nc(NCc2ccco2)c2c3c(sc2n1)CN(C)CC3
InChIKey: KNGXNFUOTHPJKK-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 346.48, ALogP 3.61, HBA 7, HBD 1, PSA 54.19, QED 0.58
Compound (SMILES): COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: KPCJTTGVHCCKOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 2.83, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O
InChIKey: CTEPPQNTKSEGLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.78, ALogP 3.96, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O
InChIKey: OSGNVDXVAYENHQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.15, ALogP 3.67, HBA 3, HBD 0, PSA 47.28, QED 0.63
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)N1CCCCC1
InChIKey: FYMZPIUADONJTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.79, ALogP 2.66, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cl.c1ccc2c(c1)NCCS2
InChIKey: QGKOQTWJEFPXNV-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 151.23, ALogP 2.2, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CC2SC(NC3CCCCC3)=NC2=O)c1
InChIKey: NKGLBDMKNKWKRR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.47, ALogP 3.24, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccc(Cl)cc1
InChIKey: PZGPTQOABSTCEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.84, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.48
Compound (SMILES): COc1ccc(NC2=CC(c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: TUYSGTISVFXVBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.48, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: RWDJNTWJAYUGMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.5, ALogP 2.96, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: UCBFELSKNKJGSL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 2.93, HBA 8, HBD 1, PSA 91.68, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c(C)c1
InChIKey: BCHAKAQIAKWFAO-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 393.47, ALogP 4.22, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: DIFMYNQUXHVQEF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 4.31, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: IPBWJXGAFFWYHF-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 429.46, ALogP 2.2, HBA 10, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2nc(-n3nc(C)cc3C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: HIELBGHOSWCPFP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.53, ALogP 4.15, HBA 8, HBD 0, PSA 70.65, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
InChIKey: NTSJEJGGFCJCRG-WYNJXFTKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.04, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): c1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: MOEKPNVATAZQGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.48, ALogP 3.7, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(C)=O)c(O)c2c1
InChIKey: XQCVESOLVZAKET-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.26, ALogP 2.32, HBA 5, HBD 1, PSA 76.49, QED 0.68
Compound (SMILES): CN1CCc2c(C#N)c(Cl)nc(Cl)c2C1
InChIKey: LFIDGHPVULHBNN-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 242.11, ALogP 2.25, HBA 3, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NCc1ccco1
InChIKey: JSWFGFAPUNNLAG-JWGURIENSA-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 527.61, ALogP 4.14, HBA 7, HBD 1, PSA 121.23, QED 0.27
Compound (SMILES): C=CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: HKFKHIJSWMBSOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.45, ALogP 2.85, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1
InChIKey: OVUCZZYNAQJXNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 4.01, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccc2)cc1
InChIKey: ORQJIVSPWGJCOJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 287.38, ALogP 3.22, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CCCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIKey: WMDBAXSIDRCBOP-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.39, ALogP 4.04, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): CCCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: DJEXVOVJJGMKCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.34, ALogP 2.9, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): OCCN(CCO)c1ccc2ccccc2c1
InChIKey: UDSAFKFYWGEVMV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 21281 nM (pChEMBL 4.670000076293945)
Descriptors: MW 231.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(O)nc1
InChIKey: LAWOAKMNNAEJPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.42, ALogP 2.3, HBA 7, HBD 3, PSA 121.28, QED 0.63
Compound (SMILES): COc1ccc(CCNc2nc(-c3sc(C)nc3C)cs2)cc1OC.O=C(O)C(=O)O
InChIKey: FTWIPVPSEKMBOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.52, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cn1ncc2c(NNC(=O)c3ccc(Cl)c(Cl)c3)ncnc21
InChIKey: FAUTYJYORRIFBO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.17, ALogP 2.43, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): CCCOc1ccc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)cc1OC
InChIKey: FSBPGJJRWPEYPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.51, ALogP 4.57, HBA 5, HBD 2, PSA 59.92, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccc(C=NO)cc1.[Br-]
InChIKey: UKPYGEOSAGCJSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.57, ALogP 6.26, HBA 2, HBD 1, PSA 36.47, QED 0.12