lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)Nc1nc2ccccc2s1
InChIKey: DDMCVMVJRNCGGY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.38, ALogP 3.23, HBA 6, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CCOC(=O)C1CN(C)CCC1=O.Cl
InChIKey: FOFWPLJYPWOBJX-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 185.22, ALogP 0.07, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): CC(C)c1nnc(-c2ccc(Cl)cc2)c(N(C)C)n1
InChIKey: KDQRMYOLNICFSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.77, ALogP 3.38, HBA 4, HBD 0, PSA 41.91, QED 0.86
Compound (SMILES): Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: MNLUCPGZFQUGOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.36, ALogP 1.91, HBA 9, HBD 2, PSA 128.24, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1
InChIKey: BOVGTQGAOIONJV-CHWSQXEVSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.42, ALogP 1.63, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: YYOSZEQNZOULSV-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 338.41, ALogP 3.27, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): COc1ccccc1C1NC(=O)CS1
InChIKey: IWFPITZPTHROTB-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 209.27, ALogP 1.56, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)s1
InChIKey: DEEZHBHILKEXEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.44, ALogP 2.72, HBA 7, HBD 2, PSA 92.79, QED 0.66
Compound (SMILES): CC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: SJTDLPGUVFYOPB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.17, ALogP 3.27, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): Br.COc1cccc(C(=O)Cn2c(NCCCO)nc3ccccc32)c1
InChIKey: OWRWCJAYDWDYCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 2.72, HBA 6, HBD 2, PSA 76.38, QED 0.49
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: XSTYMHFOPXPAFD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.48, ALogP 3.68, HBA 7, HBD 0, PSA 87.44, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)NN=C2CCCC2)cc1
InChIKey: BFMHKXHBQOEOMN-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 268.34, ALogP 1.9, HBA 4, HBD 1, PSA 67.76, QED 0.85
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C)s1
InChIKey: YXQVGFLABKSHEG-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 281.36, ALogP 3.16, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIKey: NNWZFKVGMPTAGD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.45, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)OCO2
InChIKey: KWDLWVODBXJFLJ-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 229.26, ALogP 1.18, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3Cc4ccccc4C3)C2)cc1OC
InChIKey: NNUZPPALMZLMAV-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 365.47, ALogP 3.77, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC
InChIKey: HVRACJDTTLMEBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.47, ALogP 2.86, HBA 7, HBD 2, PSA 119.51, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)cc1
InChIKey: PEUJHYBSHXRQFU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 351.36, ALogP 1.65, HBA 6, HBD 1, PSA 82.33, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1Br)c1cccs1
InChIKey: BSPKTQHNTMHJJX-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  39300 nM (pChEMBL 4.406000137329102)
Descriptors: MW 296.19, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIKey: DJLKWADJPHWOBG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.38, ALogP 3.09, HBA 5, HBD 1, PSA 101.78, QED 0.64
Compound (SMILES): O=C(COC(=O)COc1ccc(Cl)cc1)NCc1cccs1
InChIKey: OKUPWVYKOKJWSY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.8, ALogP 2.64, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(Cl)c(-c3ccccc3)c(C#N)c12
InChIKey: YMEAAIMKOVPHEM-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 333.78, ALogP 3.98, HBA 4, HBD 0, PSA 50.2, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CC(C)OC(C)C2)oc2ccccc12
InChIKey: QIKBEDMTOIIEMJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.33, ALogP 2.99, HBA 3, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1
InChIKey: FJLNRDTWGAXPMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.95, ALogP 4.44, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1
InChIKey: QYOLBTBPLYDETO-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.52, ALogP 2.6, HBA 7, HBD 3, PSA 139.21, QED 0.36
Compound (SMILES): Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: BWMNEKYCODLXTQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.39, ALogP 3.57, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: AHAABNLUSLBBJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIKey: GAIVGINVGXHEIA-ZAAJWPAISA-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 382.46, ALogP 3.98, HBA 5, HBD 0, PSA 69.67, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2C)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1
InChIKey: VQXOQUCCXNOUBN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.01, ALogP 6.33, HBA 5, HBD 3, PSA 88.05, QED 0.29
Compound (SMILES): NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: XUADYWSGILESRB-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 322.67, ALogP 1.8, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccccc1F
InChIKey: WKKFATABUAWPGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.31, ALogP 3.79, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCCC3)CC(C)(C)C2)n1.[I-]
InChIKey: AUTGLPRKKVJDOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.48, ALogP 3.35, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccccc2C)no1
InChIKey: PMHCHRMBNWOSPE-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 405.48, ALogP 2.92, HBA 7, HBD 2, PSA 110.53, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCN(Cc2cc(O)c3ccccc3n2)CC1CCO
InChIKey: RGMIXGGFKWQJFR-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 391.52, ALogP 3.32, HBA 5, HBD 2, PSA 59.83, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2ccccc2c1
InChIKey: UJVOYRPQWAXWKE-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 373.36, ALogP 3.74, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIKey: PKYGVMMTJWVTTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.46, ALogP 1.34, HBA 9, HBD 1, PSA 113.39, QED 0.37
Compound (SMILES): CC1CC(C)CN(CCOc2ccc(Cl)cc2Cl)C1.O=C(O)C(=O)O
InChIKey: XNOPOGPMISIGRD-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 302.25, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c1
InChIKey: RHVHUEROIBGXJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): CC1=CC2C(CC1=O)C(C)=CCC2C(C)C
InChIKey: LMILVXQXGKTFSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.34, ALogP 3.76, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(Br)c1
InChIKey: RZSUEROLBJCYCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.31, ALogP 3, HBA 6, HBD 1, PSA 98.38, QED 0.64
Compound (SMILES): CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C
InChIKey: VLZPCPIMTGFIEU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 4.15, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COc1cc(N2CCCC2)ccc1C=O
InChIKey: FKOMMOONHLWVTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.26, ALogP 2.11, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: JFJKOAHMOHTJTL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.74, ALogP 3.27, HBA 4, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): Cc1nn(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIKey: MIHDVBPJXRTUPJ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.18, ALogP 2.2, HBA 5, HBD 0, PSA 72.27, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3C(C)C)ccc2OC)cc1
InChIKey: WYZSCJCBXZCLKJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.5, ALogP 2.91, HBA 9, HBD 1, PSA 125.3, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: RUFBLVXQVJFNFZ-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 494.98, ALogP 4.02, HBA 6, HBD 2, PSA 110.8, QED 0.54
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCN(CC)C2)c1O.Cl
InChIKey: RDZXYWICCLALQM-MERQFXBCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): COCc1nc2ccccc2n1CCCOc1ccccc1
InChIKey: KQJWQKYXWDGTAF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.65, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N4CCOCC4)nc32)cc1
InChIKey: LPQZMHYDAXBTSG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.36, ALogP 1.02, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): Cn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21
InChIKey: NTJMCGPNWHKIAJ-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 319.36, ALogP 2.7, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: LSBKUSOZXQFFNE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.46, ALogP 3.65, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccccc1
InChIKey: NJGGJQFRJVCQAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 1.39, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1
InChIKey: BFIQNTFVLYJLTG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.74, ALogP 2.79, HBA 6, HBD 0, PSA 74.72, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)c(OC)c1
InChIKey: DOMUFEFPNJPUIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.53, ALogP 4.27, HBA 9, HBD 1, PSA 104.57, QED 0.38
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
InChIKey: OLGJJTOCWHXNFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.29, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.75
Compound (SMILES): CCC(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: WVZQIEFLBZQXFG-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 357.45, ALogP 2.68, HBA 5, HBD 1, PSA 57.95, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1cc(F)ccc1F
InChIKey: ZUWMLLBCCWILHM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.46, ALogP 4.76, HBA 3, HBD 1, PSA 53.92, QED 0.52
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1O
InChIKey: KQFRMXRIJMTJPE-JXMROGBWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3106.81 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.68, ALogP 4.62, HBA 3, HBD 1, PSA 49.66, QED 0.61
Compound (SMILES): COc1ccc(OC)c(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1
InChIKey: VDEXCSVIQOIWKS-QFIPXVFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.42, ALogP 2.45, HBA 8, HBD 2, PSA 124.91, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(C)cc3)o2)cc1
InChIKey: SBIZSFRXJDJTNG-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.5, ALogP 3.94, HBA 4, HBD 1, PSA 76.38, QED 0.66
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FBZLYFOKDQKGIQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 352.33, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc2nc3oc(C(=O)N(C)c4ccc(Cl)cc4)cc3cc2c1
InChIKey: PRCCIZBNBOWNLI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.8, ALogP 4.92, HBA 4, HBD 0, PSA 55.57, QED 0.52
Compound (SMILES): CCOc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1
InChIKey: MQUKBURVDUFVCO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.53, ALogP 1.52, HBA 6, HBD 1, PSA 96.18, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: CFMFQLDZFQUFTR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C
InChIKey: FIUMOQHUOUOMLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 3.07, HBA 5, HBD 0, PSA 68.61, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIKey: HTMUXRBZBDQVEA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.37, ALogP 3.13, HBA 5, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): CCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: HTVKDHIXPVGIPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 213.24, ALogP 2.46, HBA 3, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): Cn1c2ccccc2c2nnc(S)nc21
InChIKey: RZYGCPYYIBGBCX-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 216.27, ALogP 1.81, HBA 5, HBD 1, PSA 43.6, QED 0.58
Compound (SMILES): Cn1c(S)nnc1-c1cc(Br)ccc1O
InChIKey: SLYDYXWQQJZQFZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.15, ALogP 2.24, HBA 5, HBD 2, PSA 50.94, QED 0.79
Compound (SMILES): CCC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12
InChIKey: JTSWOZOIIMKWGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.42, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)c1
InChIKey: JQAXFFDIOIPSMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.3, ALogP 5.25, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): O=S(=O)(NCC(O)c1ccccc1)c1cc(Cl)sc1Cl
InChIKey: DULGNNGFMISXLI-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 352.26, ALogP 3.07, HBA 4, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4c(=O)n3Cc3ccccc3)CC2)c1
InChIKey: DFJZVOWOHIBWTF-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 424.55, ALogP 4.39, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CC(=O)OCC(=O)[C@]1(O)C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-BUXLWGRJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: SZLSSERAGMGYBN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.83, ALogP 3.3, HBA 6, HBD 1, PSA 80.38, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3C(C2)N1C
InChIKey: ZQCGNPNWSMJDEF-VYRBHSGPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 3.24, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KGXMCRWGUJFLKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.86, ALogP 2.3, HBA 5, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3cccc(OC)c3)CC2)cc1
InChIKey: FDMMCRWNLASJOK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.57, ALogP 4.59, HBA 6, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): CN(CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc1ccccc1
InChIKey: ZCNIHAAXEJQLPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.55, ALogP 4.01, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)C1CCC1
InChIKey: UKHWNMKXRMDKND-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 260.36, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIKey: WROROKAJBZNXPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIKey: OJMIZBRQCVQCLQ-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 443.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.39, QED 0.5
Compound (SMILES): N=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ccno1
InChIKey: QRQZMWWYKROQBL-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 314.22, ALogP 2.77, HBA 5, HBD 3, PSA 100.24, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1
InChIKey: BLONSSWFVGOJME-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.54, ALogP 4.76, HBA 5, HBD 1, PSA 67.18, QED 0.55
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)Nc3cc(C)ccc3C)ccc2c1=O
InChIKey: WYAMWDONGIWDSU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 497.47, ALogP 6.12, HBA 5, HBD 1, PSA 77.77, QED 0.35
Compound (SMILES): CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1
InChIKey: ZQVUKCJMIUJAHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.84, ALogP 4.74, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Cc1cccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1C
InChIKey: KKANHAZMJVEPEC-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 362.45, ALogP 4.62, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)NCCc1ccc(Cl)cc1
InChIKey: NDKSOVCRVLLIGX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.93, ALogP 3.82, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIKey: YLWPDUYFJPUFOK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.81, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(O)C1Nc2ccc([N+](=O)[O-])cc2C2C=CCC12
InChIKey: FVGRNYLHBYNHAI-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 260.25, ALogP 2.13, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: ISOIKTAKKIUWNB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.29, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=c1cc(C(F)F)oc2ccccc12
InChIKey: GKIYUOSVTAOJHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.15, ALogP 2.73, HBA 2, HBD 0, PSA 30.21, QED 0.7