lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1
InChIKey: GJAUBUUBSNERBL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.45, ALogP 2.59, HBA 8, HBD 2, PSA 136.83, QED 0.5
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RFMPWFWZVBCNTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.49, ALogP 2.41, HBA 6, HBD 3, PSA 130.44, QED 0.37
Compound (SMILES): CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc(Br)ccc1O2
InChIKey: WCSNQKBIHGGNKD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.25, ALogP 4.99, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: KTXSLDOATQLSNH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 479.29, ALogP 4.2, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1
InChIKey: PSUADNFSMJTTMQ-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 281.38, ALogP 4.45, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALSXZIRSQXGVLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.79, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: BYTKNYAFNWYZAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.51, ALogP 3.73, HBA 3, HBD 3, PSA 56.4, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1
InChIKey: LFPXHKWMBLPDQD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.54, ALogP 3.69, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JGXNFHZQGMXIMT-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.31, ALogP 1.11, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2s1
InChIKey: IJOAATFMNIWUIY-RVDMUPIBSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 303.35, ALogP 3.68, HBA 4, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)c[nH]c2c1
InChIKey: ZNHBCRGNNDKNGI-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 278.32, ALogP 2.44, HBA 4, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIKey: FANCHKKMSCVJOD-GXDHUFHOSA-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 258.32, ALogP 2.85, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: KKGWPVYZUXQWQG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.53, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: LQHLCEOEVYNJFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.43, ALogP 2.91, HBA 4, HBD 1, PSA 65.64, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1
InChIKey: HESHMLIUAOHYMI-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.44, ALogP 1.63, HBA 5, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1ccccc1OC(F)F
InChIKey: CJYXAHFKXQSFOF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.36, ALogP 2.46, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: UXSFMQBKNOKCDA-KPKJPENVSA-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 364.49, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCOc1ccc(C2=NN=C(c3ccc(N4CCOCC4)cc3)c3cc(Br)ccc3N2)cc1
InChIKey: ZEJWRXCZDJUFSJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.42, ALogP 5.31, HBA 6, HBD 1, PSA 58.45, QED 0.51
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc2C1
InChIKey: UXMIHCNKGBJULT-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 309.41, ALogP 2.74, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=C(CSc1nccc(O)n1)N1c2ccccc2CCc2ccccc21
InChIKey: XWHDNJVTDNHVTQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 3.74, HBA 5, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC
InChIKey: OSSFWALRIZNRFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.28, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1
InChIKey: AZZXASAEYAGPMJ-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 262.33, ALogP 2.33, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: GXLBRIYEWMYESZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2
InChIKey: PJCRTPUYQYYJHV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.34, ALogP 3.3, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1
InChIKey: HCTYKISSDPTHCZ-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 336.41, ALogP 2.32, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O
InChIKey: KNHDMPKNOKJANK-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 322.41, ALogP 2.77, HBA 4, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)C(C)CC1=O
InChIKey: MDWDYOWWFHITDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 4.71, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)c(Cl)c1
InChIKey: YNXAVVKSGFKJBQ-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 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F
InChIKey: VUVBMRFFLDJIKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.55, ALogP 5.01, HBA 6, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIKey: VMZBTTCFDKBYDX-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 427.41, ALogP 2.01, HBA 8, HBD 1, PSA 109.39, QED 0.5
Compound (SMILES): COc1ccc(CNCc2ccco2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCISVWJPWIBXDE-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 323.39, ALogP 4.16, HBA 4, HBD 1, PSA 43.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: LYQFPSVRAQCCSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.58, ALogP 4.56, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: FBYUIEROWJGGFE-ACCUITESSA-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 515.94, ALogP 3.74, HBA 10, HBD 2, PSA 145.54, QED 0.25
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: QZLBGGOQBRTFQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.86, ALogP 3.59, HBA 7, HBD 1, PSA 113.85, QED 0.59
Compound (SMILES): Cc1cc(OC(=O)CNC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1
InChIKey: RWUFAEVJYHDDES-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.37, ALogP 2.84, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIKey: LZLDHNUXCUAFME-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 4.05, HBA 8, HBD 0, PSA 83.68, QED 0.41
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: JWLOEFXJNKJBJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.26, ALogP 2.57, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIKey: WYUXWTLPWIMMLN-VAWYXSNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 4.19, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(CN1CCN(C(=S)NC2CCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QWZQCJLVBHCNJU-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 438.6, ALogP 3.85, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1
InChIKey: SODLZNNUANPOJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.91, ALogP 2.97, HBA 8, HBD 2, PSA 128.74, QED 0.48
Compound (SMILES): CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3
InChIKey: LEIVYAXGUSIDBH-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 277.42, ALogP 3.05, HBA 5, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2OC)cc1
InChIKey: QHTHXTYKIVJNTP-ZHZULCJRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.51, ALogP 5.22, HBA 5, HBD 2, PSA 100.03, QED 0.36
Compound (SMILES): O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NSKAFWQIZLASTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.43, ALogP 3.88, HBA 7, HBD 0, PSA 115.82, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIKey: LLDHFCMHBWIXND-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 2.3, HBA 6, HBD 1, PSA 81.81, QED 0.79
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1
InChIKey: VJFDRQVHDJBPBN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 21512 nM (pChEMBL 4.670000076293945)
Descriptors: MW 379.96, ALogP 4.14, HBA 6, HBD 1, PSA 45.98, QED 0.7
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(C)s1
InChIKey: JMSMAPVNUUZKDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.45, ALogP 2.22, HBA 7, HBD 1, PSA 89.9, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)Cc1ccccc1
InChIKey: OWRFGLQQIWZWDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 2.41, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC
InChIKey: IFRAIJKJEOASFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.47, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)C2CC=CCC2C1=O
InChIKey: GTOMYFZNHUVMFD-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 447.51, ALogP 0.99, HBA 6, HBD 1, PSA 113.09, QED 0.53
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: XHVCNNBNWOTBRP-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 432.25, ALogP 3.52, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BYWQTSOBKHONAO-YADARESESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.54, HBA 5, HBD 3, PSA 96.47, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: NLGGOXYNCSGTOH-CSKARUKUSA-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 409.48, ALogP 3.44, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F
InChIKey: CWVRUDVYHGCAGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.33, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c1
InChIKey: XJHMVMBLDOTYCU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)no1
InChIKey: XLMXTRXHLIKQFN-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.29, ALogP 5.27, HBA 6, HBD 1, PSA 96.78, QED 0.4
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc1ccco1
InChIKey: UCAUFTLUBFRUPJ-RIYZIHGNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.5, ALogP 1.22, HBA 6, HBD 2, PSA 111.96, QED 0.68
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1
InChIKey: CRZICIRGTKAROR-YVLHZVERSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.39, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)=O)cc12
InChIKey: NLTDUPZYZQRUTN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.33, ALogP 4.2, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc(=O)oc3)ccc21
InChIKey: VVRUZFJDYVELAM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 4.02, HBA 4, HBD 1, PSA 64.24, QED 0.62
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C
InChIKey: XZONXVVPEJBJEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.27, QED 0.44
Compound (SMILES): Fc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIKey: ZYRQRBLXTQCJST-RMKNXTFCSA-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 340.43, ALogP 3.97, HBA 5, HBD 1, PSA 42.74, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1
InChIKey: OWWARDSTBDHWBU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.15, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2O)n1
InChIKey: UGNZEUGYQBTRAX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 4.82, HBA 7, HBD 1, PSA 113.86, QED 0.42
Compound (SMILES): COc1ccc(OCCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1
InChIKey: GXJMOBURHXMCRO-VXMHBOQLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.44, ALogP 3.42, HBA 6, HBD 1, PSA 89.14, QED 0.56
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1N1CCCCC1
InChIKey: YXSFDNTYXPBSRK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.41, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)Cc1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: AMNKJAAWVGWZAB-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 260.34, ALogP 2.71, HBA 4, HBD 1, PSA 66.14, QED 0.89
Compound (SMILES): CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: LIOAXJASPFPCTE-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 458.37, ALogP 5.11, HBA 7, HBD 0, PSA 65.6, QED 0.38
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: MLHFHLTZIRTVIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 512.63, ALogP 4.46, HBA 7, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: OPKMXSJVDPOJSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.35, ALogP 4.15, HBA 4, HBD 2, PSA 84.27, QED 0.43
Compound (SMILES): CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c12
InChIKey: ALMPWUCGHISOOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.53, ALogP 3.33, HBA 8, HBD 1, PSA 101.21, QED 0.44
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: KFXJZDILTSMDFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.36, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1OC
InChIKey: FCZRGYLWLUFHGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.41, ALogP 2.72, HBA 8, HBD 0, PSA 74.42, QED 0.72
Compound (SMILES): CCOC(=O)CN=C(S)n1cnc(N)n1
InChIKey: XXCZIONMFPVKET-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 229.26, ALogP -0.44, HBA 7, HBD 2, PSA 95.39, QED 0.32
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: AKVRTMYWOXCHIQ-MOSHPQCFSA-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 379.41, ALogP 3.7, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1
InChIKey: VCTKYBRBZRZBGQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1
InChIKey: VABBBUJUGHBTCN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.36, ALogP 3.31, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1
InChIKey: SRCYLMQPESLCTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 2.71, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1.[Cl-]
InChIKey: GPDVBVOJPMIQMG-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.58, ALogP 5.53, HBA 3, HBD 0, PSA 29.12, QED 0.39
Compound (SMILES): Cc1cccc(N=Nc2cnc(N)s2)c1
InChIKey: ULNIXBAKBYRJCA-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.28, ALogP 3.45, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1
InChIKey: QWOQUPAJPUTNEF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.82, ALogP 3.49, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): Cc1cc(S)nc(-c2ccccn2)n1
InChIKey: XFIHRBLXXUILBX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 203.27, ALogP 2.14, HBA 4, HBD 1, PSA 38.67, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: ILGKLUQMYOATNU-NTCAYCPXSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.46, ALogP 4.41, HBA 6, HBD 1, PSA 99.13, QED 0.28
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIKey: BMOBXZFTPHBPRO-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 452.92, ALogP 2.55, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)(C)CS2)cc1
InChIKey: GEYIXYNLWMZWSE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.92, ALogP 5.27, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2
InChIKey: NVQBFSJQBZVYJC-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 323.42, ALogP 3.78, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: POVSTSAHDSXLQF-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 2.48, HBA 4, HBD 0, PSA 43.7, QED 0.87
Compound (SMILES): COCCn1nnnc1C(C(C)C)N1CCC(Cc2ccccc2)CC1.Cl
InChIKey: MNBZJNBBOLQFDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 2.97, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
InChIKey: XZJHMKMMWKCEGN-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 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1
InChIKey: VVQZEWVOOOTEQG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1494.86 nM (pChEMBL 5.829999923706055)
Descriptors: MW 496.57, ALogP 3.91, HBA 9, HBD 2, PSA 118.2, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2CO)cc1
InChIKey: ARAJZPPGAUPOAZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 2.83, HBA 3, HBD 2, PSA 58.56, QED 0.88