lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: IJCNYXMZVIBGLZ-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 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCNC(=O)CSc1ncnc2sccc12
InChIKey: VTAXDORMKPYIQU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.35, ALogP 1.92, HBA 5, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Fc1ccccc1C1c2cccn2CCN1C(S)=Nc1cccc(Br)c1
InChIKey: TYCLWAZPQAEZEO-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 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1
InChIKey: IJRHCDAOUWLXQG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 395.49, ALogP 2.59, HBA 7, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1
InChIKey: CZBNTZFANNKUDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.36, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): CCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: MTMIDYXAXFCWRY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.56, ALogP 5.14, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(C(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIKey: WVXZSCYRFVEKMA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.99, ALogP 4.63, HBA 3, HBD 1, PSA 27.74, QED 0.75
Compound (SMILES): COc1cc(Cl)c(C)cc1N=C(S)NN
InChIKey: YVCJRAQYWBIIEG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.74, ALogP 2.04, HBA 3, HBD 3, PSA 59.64, QED 0.25
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: WPERJXXCCYEUBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.38, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCCC1
InChIKey: LWQKSMPWCUQLFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.97, ALogP 5.01, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1
InChIKey: ZCWINPTXYNDBNU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 495, ALogP 4.5, HBA 6, HBD 1, PSA 85.46, QED 0.33
Compound (SMILES): COC(=O)Cc1cc(O)n2ncnc2n1
InChIKey: AUUJAKPEEIBYNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 208.18, ALogP -0.45, HBA 7, HBD 1, PSA 89.61, QED 0.67
Compound (SMILES): C=CCNC(=S)Nc1ccc2c[nH]nc2c1
InChIKey: ZHYXBYBOKPQEIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.31, ALogP 2.04, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1
InChIKey: XDGRVPHQRCNMHU-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.5, ALogP 4.25, HBA 4, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1
InChIKey: DZLPWZXAQFLDRL-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 377.44, ALogP 2.24, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: SUXCRSHRPGWQMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.97, ALogP 2.88, HBA 6, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): N#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIKey: XMJUINCFHKBDGS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 366.42, ALogP 3.29, HBA 6, HBD 2, PSA 102.43, QED 0.6
Compound (SMILES): CC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O
InChIKey: XJFAWAMVGDBFRS-GHXNOFRVSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.72, ALogP 3.79, HBA 4, HBD 1, PSA 63.33, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: BUQDPBBJVBEEBI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.37, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)N=C1N
InChIKey: QLKBWHMZCWBCBD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 211.26, ALogP 1.04, HBA 3, HBD 2, PSA 84.55, QED 0.73
Compound (SMILES): N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NGVUEBALZWISSV-SCORJZKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.9, ALogP 5.9, HBA 4, HBD 1, PSA 69.66, QED 0.52
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: QWYCLJHSXSWRRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cn1
InChIKey: BRPMLPWIXTVLLF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.12, ALogP 2.43, HBA 6, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): CCOc1ncccc1C(=O)Nc1nnc(C)s1
InChIKey: RTGZKIAFOIOIIQ-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 264.31, ALogP 1.89, HBA 6, HBD 1, PSA 77, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1
InChIKey: DFMFZAHLWBMKGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 350.48, ALogP 2.55, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
InChIKey: QZZLKYIXAJGCOH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.37, ALogP 3.08, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: JTYPXKHKJIYHFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.85, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CO)cc2Cl)cc1
InChIKey: VIJPMFCOSVJMMH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 292.72, ALogP 3.11, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: VETRVRYNQYSMNM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 424.48, ALogP 2.95, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCCCCCC1
InChIKey: OCDXFWWGBMACNE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 476.04, ALogP 4.26, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIKey: MLPTXRWNBMJPJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.42, ALogP 2.54, HBA 6, HBD 1, PSA 101.78, QED 0.63
Compound (SMILES): Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)O
InChIKey: DRRLXWOFTBQDAV-ATVHPVEESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.42, ALogP 4.73, HBA 4, HBD 2, PSA 94.7, QED 0.5
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: RFRWKCBKRCYTAH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.49, ALogP 2.98, HBA 6, HBD 1, PSA 112.86, QED 0.51
Compound (SMILES): O=C(COC(=O)COc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: MYGVCLCQXLGEHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.31, ALogP 1.61, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COc1cccc(-n2cnnn2)c1
InChIKey: DULOTLYNLSNVIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.77, ALogP 2.34, HBA 7, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CCn1c(S)nnc1-c1csc2ccccc12
InChIKey: LRRDTJUVWSJCMS-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 261.38, ALogP 3.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: VFLWXECFTSEUDV-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 325.28, ALogP 2.11, HBA 5, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: WXGGHMHIVNEXCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.52, ALogP 2.08, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): CN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1
InChIKey: XSTSUOQTIOGHPO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.57, ALogP 1.47, HBA 8, HBD 1, PSA 111.18, QED 0.45
Compound (SMILES): Cc1cc2oc(C(=O)Nc3cccc(-c4nc5ccccc5o4)c3)c(C)c2cc1C
InChIKey: IORZTMBAXSZKKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 6.42, HBA 4, HBD 1, PSA 68.27, QED 0.38
Compound (SMILES): CCn1cc(C(=O)N2CCCc3ccccc32)c2cc(OC)c(OC)cc2c1=O
InChIKey: HZYRNZOIAHQSMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.63, HBA 5, HBD 0, PSA 60.77, QED 0.68
Compound (SMILES): CCCCCCCCOC(=O)CCc1c(C)nc(S)nc1O
InChIKey: JKKZVBMXMRLFNS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.46, ALogP 3.62, HBA 6, HBD 2, PSA 72.31, QED 0.3
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C
InChIKey: BFJFBFZUMCMFKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.48, ALogP 4.24, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)cc1
InChIKey: QOBBLDXCWZLWQB-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 375.47, ALogP 4.85, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: PODNXBRQMKYVOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.68, ALogP 6.53, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)CCSc2ccccn2)cc1
InChIKey: ZSZSWJQKRIUTBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COCCNC(=O)/C(C#N)=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1
InChIKey: JEDCKNSKPHGXKO-WJDWOHSUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 1.82, HBA 6, HBD 3, PSA 133.46, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCCCn1ccnc1
InChIKey: YCIBNYVYONMKAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 3.93, HBA 8, HBD 1, PSA 90.02, QED 0.44
Compound (SMILES): CCOc1ccc(CN=C(N)N=C(N)N)cc1Cl.Cl
InChIKey: WEAYMMLYVVWHLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.74, ALogP 0.83, HBA 2, HBD 3, PSA 112.01, QED 0.55
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1
InChIKey: FGOYFNYINRJJGE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1
InChIKey: GZVSPGBJWQMUSM-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.59, ALogP 3.87, HBA 6, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1
InChIKey: PSORWKQTBIWBIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2cc1OC
InChIKey: YOIKQJUTJYYYPF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.74, ALogP 2.35, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCC3)c(OC)c1
InChIKey: VIJBCJPGGXFSML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.61, ALogP 5.88, HBA 6, HBD 2, PSA 59.59, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC)c(OC)c1
InChIKey: JKEPPLHSIPWWKH-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 399.45, ALogP 4.81, HBA 6, HBD 0, PSA 58.4, QED 0.42
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1
InChIKey: OIKYUGQANUNWGF-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 397.48, ALogP 2.66, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(Cl)cc3)c12
InChIKey: GSXDCQHKKSAKMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 4.28, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C(=O)N=Nc1c(O)[nH]c2ccccc12
InChIKey: WAOZNFYGAINALA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.36, ALogP 4.5, HBA 4, HBD 3, PSA 106.49, QED 0.48
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)NC(=O)NC(C)C)cn1
InChIKey: PRNJIPHDTUGAMQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.28, ALogP 0.18, HBA 6, HBD 2, PSA 110.28, QED 0.76
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(OC)cc(OC)c1
InChIKey: GQNBPSAIMKYLNC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.44, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1
InChIKey: WMVQFGSGERDSDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 2.8, HBA 8, HBD 1, PSA 105.72, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1
InChIKey: QYLBIVXZCRVRSZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.12, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): Fc1ccccc1-n1cc(-c2ccccc2)nc1S
InChIKey: VTDRTZMCTKJAIM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.33, ALogP 3.97, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)C2CCCCC2)cc1
InChIKey: WTJKXKHQDHPALN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.53, ALogP 3.03, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1.Cl
InChIKey: HSHGKOKAPGPBMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.34, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1nc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)cs1
InChIKey: WCONVMQYFNRNHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.46, ALogP 3.84, HBA 7, HBD 0, PSA 81.35, QED 0.49
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: JDBUMMXRGNSSDY-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 459.52, ALogP 1.34, HBA 6, HBD 0, PSA 108.21, QED 0.67
Compound (SMILES): Cc1ccc(N=C(S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1
InChIKey: UUNPODDZNWZPRZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.8, ALogP 4.67, HBA 2, HBD 3, PSA 53.49, QED 0.22
Compound (SMILES): O=C(COc1ccccc1)NC(NC(S)=Nc1ccccc1O)C(Cl)(Cl)Cl
InChIKey: KUJOTDUAHRBTQI-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 448.76, ALogP 3.79, HBA 4, HBD 4, PSA 82.95, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C(=O)c1cccs1
InChIKey: DTQVSLRQCBCDCV-NTMALXAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.3, ALogP 2.97, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc2c(c1)OCO2
InChIKey: CVJASUZAFHGTTF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.34, ALogP 3.87, HBA 6, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCCCN1CCOCC1
InChIKey: NZLOJRZRUDIFDN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.38, ALogP 1.09, HBA 5, HBD 1, PSA 58.87, QED 0.84
Compound (SMILES): FC(F)Sc1nc2ccccc2[nH]1
InChIKey: GUCODYJAVBMOPG-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 200.21, ALogP 2.88, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(F)cc1
InChIKey: IVXJDNWMGANYOD-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 497.61, ALogP 2.04, HBA 6, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1
InChIKey: JFPWEJKDXXSSSY-LGHDPPOTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 443.54, ALogP 2.75, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): Cc1cc(C)n(CC(C)NCc2c[nH]nc2-c2cccc3ccccc23)n1
InChIKey: OEDCYPNOZLMATP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.48, ALogP 4.22, HBA 4, HBD 2, PSA 58.53, QED 0.54
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: YQCMDUVJBCKDSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.52, ALogP 2.09, HBA 5, HBD 1, PSA 98.23, QED 0.71
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2oc(-c3ccccc3Cl)cc2C)n1
InChIKey: FCJZQDMSKUNMSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.84, ALogP 4.14, HBA 6, HBD 1, PSA 85.09, QED 0.72
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ODDDRHGWVCSEAH-ATVHPVEESA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 71970 nM (pChEMBL 4.139999866485596)
Descriptors: MW 426.39, ALogP 2.11, HBA 6, HBD 2, PSA 115.89, QED 0.38
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: CQRCDHRWALTPAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.55, ALogP 3.51, HBA 6, HBD 0, PSA 63.37, QED 0.48
Compound (SMILES): Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCC3CCCO3)C2=O)cc1
InChIKey: DQFOQICYWYTBRD-FYJGNVAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.52, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: WXGGCLKFICWVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.55, ALogP 2.84, HBA 8, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): N=C(NOC(=O)c1cccc(Br)c1)c1ccncc1
InChIKey: DCZAEIKEIGLLBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.15, ALogP 2.53, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): Cc1ccnn1CCC(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: VZUWQHAHXIVHMY-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 438.58, ALogP 2.34, HBA 6, HBD 0, PSA 74.57, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1
InChIKey: IQLCWBJBXDAOFY-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.45, ALogP 2.94, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIKey: YQJMIOGLBAYDFL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.91, ALogP 2.81, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCC(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1.Cl
InChIKey: FCOWHOVQFMWSBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.41, ALogP 1.35, HBA 7, HBD 1, PSA 103.07, QED 0.82
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: RRJHHRKRWDEWLX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.3, ALogP 3.18, HBA 5, HBD 0, PSA 76.82, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)oc2c1-c1nn(Cc3ccccc3Cl)cc1CC2
InChIKey: LSHKZOSNEQNWBO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.78, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): CC(C)Cc1cc(C(C)(C)C)ccc1OC(=S)N(C)C
InChIKey: PYWSJZNOGLPTTO-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 293.48, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)c1c(O)nc2ccccc2c1C(=O)O
InChIKey: YZLDZYNOJQCZIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.21, ALogP 1.84, HBA 4, HBD 2, PSA 87.49, QED 0.77