lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(S)=NCc2ccccc2)cc(Br)c1O
InChIKey: JGLMABKLWHJZIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.25, ALogP 4.04, HBA 3, HBD 2, PSA 41.82, QED 0.5
Compound (SMILES): CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIKey: RTOFXICGZBXNHH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.6, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.27
Compound (SMILES): COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1
InChIKey: XJVLSQHVEYZRLP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.28, HBA 6, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2nc(O)c3ccccc3n2)c(Br)c1
InChIKey: GBVKCDTUGXIHLY-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 415.29, ALogP 3.48, HBA 5, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1
InChIKey: FXOLHGDGFCUGFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.8, ALogP 3.61, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): Cc1ccc(NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1
InChIKey: SOSRITDZNRCDEF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 3.91, HBA 5, HBD 2, PSA 78.98, QED 0.71
Compound (SMILES): Cc1ccnc(NC(c2ccccn2)c2c(C)[nH]c3ccccc23)c1
InChIKey: OJJVDGXAVUMNAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): Cc1ccn2c(C=S)c(C(C)(C)C)cc2c1
InChIKey: YTSIJDPBLRFRBX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 4.41, QED 0.67
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: SFUWUQOIWQLLBM-PLNGDYQASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.52, ALogP 4.35, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: PDGFQSQBTILYNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.35, ALogP 2.92, HBA 8, HBD 0, PSA 103.81, QED 0.4
Compound (SMILES): COc1ccc(Cc2ccccc2C(=O)O)c2ccccc12
InChIKey: DZLDQAMPFVLWLG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.33, ALogP 4.14, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: YEWIGAFCXMZJJM-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 274.28, ALogP 2.36, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: OKOSJQKMKHFUNH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.53, ALogP 4.38, HBA 8, HBD 1, PSA 116.71, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: ULNZVSBWMWLJBK-BQJUDKOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.95, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccc(F)cc1C
InChIKey: HPVZYRQVCFSVQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.77, ALogP 3.85, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)cc3OC)c(C)o2)c1
InChIKey: UVRNMWATTIFWGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.56, ALogP 2.95, HBA 8, HBD 1, PSA 116.96, QED 0.44
Compound (SMILES): CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: ZKWVRNKJTRXVFL-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 436.95, ALogP 3.96, HBA 5, HBD 1, PSA 86.4, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIKey: YFGDHYGHKCRBPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 4.01, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1
InChIKey: WTJYWEHEAGRGSM-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 343.2, ALogP 3.15, HBA 6, HBD 0, PSA 65.22, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: YHGSAOSZFWTROQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.26, ALogP 1.92, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O
InChIKey: LSJJRCJAWXHDQQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.21, ALogP 1.52, HBA 7, HBD 1, PSA 106.7, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCCc1ccco1
InChIKey: NWQSLLVFNPRGCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.28, ALogP 3.28, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(O)c1
InChIKey: OLJIECVPDXUUPP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 2.69, HBA 5, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2Cl)n1
InChIKey: SVUZFZUSRNJFGG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.36, ALogP 5.22, HBA 5, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)s1
InChIKey: YOPNORUERCBISZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.43, ALogP 2.97, HBA 6, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1
InChIKey: OJXJHDASOHFTDX-JXMROGBWSA-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 344.21, ALogP 4.3, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1nc(C)n(C(C)CC(=O)O)n1
InChIKey: MCTPUSHEGYKPKV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 183.21, ALogP 0.93, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1
InChIKey: PETYTLKMDRRPCN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.59, ALogP 5.39, HBA 7, HBD 1, PSA 84.84, QED 0.4
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC(NC(C)=O)c1ccccc1
InChIKey: UNGLTYPBRQTUIZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC(C)[C@@H]1O[C@H](/C=C\c2ccccc2)OCC1(C)C
InChIKey: XFPWGDOQIRBMFK-GAIILCQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.38, ALogP 4.12, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): Cc1nc(Cc2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)cs1
InChIKey: MTCKJVGBXMIOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.53, ALogP 3.54, HBA 11, HBD 2, PSA 128.53, QED 0.42
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N(C)C)o1
InChIKey: PWVGCUMTMWWODC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.31, ALogP 1.82, HBA 6, HBD 0, PSA 72.37, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)n1
InChIKey: FJDIANMSTKKRQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.42, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C
InChIKey: ZUVWWXDPWJCBNW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.37, ALogP 2.93, HBA 6, HBD 0, PSA 60.15, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIKey: XHRHGDGNDWREOG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.54, ALogP 3.28, HBA 6, HBD 1, PSA 53.5, QED 0.63
Compound (SMILES): Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: YDEVHVNTRINAPT-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 357.39, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccccc2C(=O)O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: JHJSEVNTJNFEOJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.32, ALogP 3.53, HBA 6, HBD 2, PSA 110.29, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)ccc32)cc1
InChIKey: YFKMLWRRWXAUKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.47, ALogP 3.32, HBA 6, HBD 0, PSA 65.82, QED 0.67
Compound (SMILES): Cc1ccccc1SCCNC(=O)c1ccccc1Br
InChIKey: SWTCRFLZHJFHJV-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 350.28, ALogP 4.28, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCN=C(S)Nc1ccc2c[nH]nc2c1
InChIKey: WXBQIYXFIBYULT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4153 nM (pChEMBL 5.380000114440918)
Descriptors: MW 220.3, ALogP 2.28, HBA 2, HBD 3, PSA 53.07, QED 0.41
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)c1
InChIKey: BWPJUWIJTNIEAZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 2.38, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1
InChIKey: CCUZRFCFDQRJLT-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 494.54, ALogP 4.57, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: UIVZNIJPYCPGNP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.26, ALogP 3.27, HBA 7, HBD 2, PSA 126.7, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1OC
InChIKey: YIQCIZZFLFACPO-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 438.48, ALogP 2.11, HBA 8, HBD 1, PSA 94.8, QED 0.61
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)c1
InChIKey: AJHDDLFWQNXBJE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.64, ALogP 3.56, HBA 7, HBD 1, PSA 107.24, QED 0.5
Compound (SMILES): COc1cc(-c2nn3c(-c4ccccn4)nnc3s2)cc(OC)c1OC
InChIKey: GXFDAQDVLPTKHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: ARDJGLLFNNEBDU-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 425.85, ALogP 4.87, HBA 5, HBD 0, PSA 68.46, QED 0.44
Compound (SMILES): O=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(Br)cc1
InChIKey: NTLLQAXWQFTHME-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 417.26, ALogP 1.49, HBA 5, HBD 1, PSA 100.62, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)[nH]n2)c(O)c1
InChIKey: KFYPHZLCMJQCTP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.53, ALogP 4.42, HBA 6, HBD 4, PSA 120.25, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1
InChIKey: KRVRDNWUIPNHGW-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 442.49, ALogP 3.09, HBA 6, HBD 1, PSA 109.85, QED 0.56
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: LBKVWLLUUVVCQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.25, ALogP 4.88, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cc1cc(SCC(=O)NCc2ccc(F)cc2)nc(=O)[nH]1
InChIKey: XAYMMYIFFNSHDX-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 307.35, ALogP 1.63, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): Cc1cc(Cl)c(OCCCCNC(C)(C)C)c(Br)c1.O=C(O)C(=O)O
InChIKey: KNWFVXBOVPXJTD-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 348.71, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): C#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: JJXASGQKZXERBT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.8, ALogP 4.33, HBA 5, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): C/C(O)=C(\C#N)c1nnc2n1CCCCC2
InChIKey: PRXUHHPZFCLMQM-HJWRWDBZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 218.26, ALogP 1.82, HBA 5, HBD 1, PSA 74.73, QED 0.58
Compound (SMILES): Cc1cc(OCCOc2cccc3cccnc23)c(C)cc1Cl
InChIKey: UHZNJMPEZDPXFV-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 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1
InChIKey: GMMGRBKHUVMUHV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.51, ALogP 4.05, HBA 8, HBD 2, PSA 98.51, QED 0.49
Compound (SMILES): COc1cc(C)c(N)cc1C(C)C.Cl
InChIKey: FQMDGRJHBVBUTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.26, ALogP 2.71, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NC3CC3)cc12
InChIKey: NNCVZGQRWFDWJK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 3.18, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIKey: YPVYQNRPZSWPQT-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 432.51, ALogP 3.44, HBA 6, HBD 2, PSA 89.01, QED 0.46
Compound (SMILES): C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIKey: SNMVMTMZBODPOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.24, ALogP 0.56, HBA 4, HBD 0, PSA 58.17, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIKey: BDEWGISJDKYNEO-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 407.43, ALogP 3.1, HBA 7, HBD 0, PSA 82.15, QED 0.42
Compound (SMILES): Cc1ccc(SCCSc2nc(N)cc(O)n2)cc1
InChIKey: GDEGUBGYCOVXOP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.42, ALogP 2.96, HBA 6, HBD 2, PSA 72.03, QED 0.5
Compound (SMILES): C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1.Cl
InChIKey: IDLSITKDRVDKRV-JSUROZADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3727.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIKey: LJBRUJGOZAZHRY-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 411.48, ALogP 3.3, HBA 5, HBD 0, PSA 80.75, QED 0.57
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: FMTWBMZVQTWGCA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.34, ALogP 3.03, HBA 5, HBD 2, PSA 99.85, QED 0.7
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl
InChIKey: HFTBFKVCQMSBJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.78, ALogP 2.42, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): C#CC[N+](C)(C)CCCCCCCCC.[Br-]
InChIKey: MLAUBIRJNQBISV-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.38, ALogP 3.45, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CSc1cccc(NC(=O)OC2CCCCCCCCCCC2)c1
InChIKey: SZWOHQOCXPXIKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.54, ALogP 6.63, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC
InChIKey: RVYHHQKOAHQYCG-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 349.46, ALogP 2.85, HBA 6, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1OC
InChIKey: MFTINLWSMHCNMO-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 402.41, ALogP 4.07, HBA 7, HBD 1, PSA 99.37, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)c1ccccc1
InChIKey: ARVHNABWEDDHPU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.45, ALogP 3.67, HBA 5, HBD 2, PSA 93.21, QED 0.5
Compound (SMILES): COc1ccccc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2
InChIKey: PSJOIMPJXDTNEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.19, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)CC2)cc1
InChIKey: ALXGBLDEUHGLOY-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 383.5, ALogP 2.83, HBA 6, HBD 0, PSA 63.49, QED 0.79
Compound (SMILES): Cc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: WOQWBTRZOXCETB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.91, ALogP 3.52, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: RHUYCSDNRLNNNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.3, ALogP 3.56, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=C(O)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: DJSGKVZNGKWZRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.23, ALogP 0.51, HBA 3, HBD 1, PSA 70.5, QED 0.81
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
InChIKey: DYVSHYXENTWYCL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.32, ALogP 3.37, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C=O)CC2)cc1
InChIKey: APSWYNQAMHZXKS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.48, ALogP 3.26, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-]
InChIKey: VQHPRFXNTJASTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.34, ALogP 1.7, HBA 6, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: FLZKCKYGFIVBBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.33, ALogP 2.04, HBA 7, HBD 1, PSA 118.29, QED 0.7
Compound (SMILES): Oc1nc2c(c3c1CCCC3)CCCC2
InChIKey: PIRYUTURFGWSAC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 203.28, ALogP 2.54, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sc(-c2ccccc2)nc1C(F)(F)F
InChIKey: ULCUTEFVOFVXHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIKey: JGMKOJYUIMODNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 3.09, HBA 6, HBD 2, PSA 84.71, QED 0.51
Compound (SMILES): [O-][n+]1onc2c3ccnnc3ccc21
InChIKey: BAEPYSKKQHUPDL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.15, ALogP 0.4, HBA 5, HBD 0, PSA 78.75, QED 0.48
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: UDOCUARDSMBGAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.31, ALogP 1.69, HBA 8, HBD 2, PSA 119.44, QED 0.64