lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: DZHXZSMPYUMPNL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FWBFBHJOMWWQBN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 3.23, HBA 5, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: XFIGYHUNCNSWNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)CCC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: DYACMNAJQCQSSV-QXMHVHEDSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 392.41, ALogP 1.53, HBA 6, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCN(C)CC4)o3)C(=O)NC2=S)c1C
InChIKey: XMQGPEYYULCPDH-GHRIWEEISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.53, ALogP 2.48, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: ZWNAXHWQBFOLGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: RZQZRHMSAFNHBO-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCCC1
InChIKey: RKMJGHRANJOKPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.62, ALogP 5.44, HBA 5, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2
InChIKey: LGRVTQRSFAJKGX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.28, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COC(=O)Nc1nc2cc(-c3nnc(O)c4ccccc34)ccc2[nH]1
InChIKey: RUTAYAFBXACDGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii TS-DHFR using methylenetetrahydrofolate/dUMP as sustrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 335.32, ALogP 3.06, HBA 6, HBD 3, PSA 113.02, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccn2)cc1
InChIKey: DYRRTGFKVDHTIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.45, ALogP 3.8, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCCCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: OSQXCEIJJICKMP-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 456.98, ALogP 4.31, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccnc1
InChIKey: XBPFNKJWZZVAMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): C(=C1\CCCC2=C1Nc1ncnn1C2c1ccccc1)\c1ccccc1
InChIKey: SAYZCJZXFRGCCR-NBVRZTHBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.81, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): Cc1csc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: FYSSZJRKZMCISX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.41, ALogP 1.62, HBA 6, HBD 1, PSA 96.44, QED 0.9
Compound (SMILES): c1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: ISIOXVRMGJKTOA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.41, ALogP 2.56, HBA 9, HBD 0, PSA 83.02, QED 0.48
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2c(C)cccc2C)ccc1O
InChIKey: MZNYWMDAODWBCD-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 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12.Cl
InChIKey: QFSGDTRQMYXQLJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.35, ALogP 1.77, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCCCn1c(NCc2ccccn2)nc2ccccc21
InChIKey: UOKRGEBOKFZPFF-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 280.37, ALogP 3.84, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)c1
InChIKey: IAHAPTHQANSBOZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.52, ALogP 4.03, HBA 9, HBD 1, PSA 79.88, QED 0.4
Compound (SMILES): CCCSc1nnc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)s1
InChIKey: GMTLIJKJKRSHIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.61, ALogP 5.21, HBA 9, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): c1ccc(-c2nc(-n3nc4ccccc4n3)nc3ccccc23)cc1
InChIKey: FUEKKKRYEHFNRK-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 323.36, ALogP 4.03, HBA 5, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIKey: LHWHQLKTFGYSDZ-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 480.01, ALogP 3.81, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cc1cc(NC(S)=Nc2ccccc2)ccc1Br
InChIKey: RWDRODJHICCTIX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21
InChIKey: KRWZPVMMLCBXMN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.51, ALogP 3.35, HBA 9, HBD 1, PSA 107.95, QED 0.4
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1
InChIKey: YGOUPMYBESSSAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.26, ALogP 1.7, HBA 5, HBD 2, PSA 111.15, QED 0.64
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21
InChIKey: IFENLWAGBXJDGQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.42, ALogP 2.67, HBA 6, HBD 2, PSA 89.79, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIKey: RHJUFWGERXBRTQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.28, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N
InChIKey: XEZPSTVEIZNGRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 2.02, HBA 6, HBD 2, PSA 104.64, QED 0.66
Compound (SMILES): c1ccc2sc(SN3CCOCC3)nc2c1
InChIKey: MHKLKWCYGIBEQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.36, ALogP 2.64, HBA 5, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1
InChIKey: PSZFDQQWUGYIAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.81, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: AKGDHHBUYRRFHS-XBLVEGMJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.83, ALogP 5.36, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1OC
InChIKey: ZQQBASAIFGTMSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.43, ALogP 3.27, HBA 8, HBD 0, PSA 79.08, QED 0.63
Compound (SMILES): COc1cc(C2CC(=O)N(Cc3ccc(F)cc3)c3ccccc3S2)cc(OC)c1OC
InChIKey: HGGQOFKPDMHISU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.54, ALogP 5.62, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c(C)c1
InChIKey: WSTBOEFBUSCTCX-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  8030 nM (pChEMBL 5.09499979019165)
Descriptors: MW 418.32, ALogP 4.84, HBA 5, HBD 1, PSA 60.06, QED 0.66
Compound (SMILES): OC1=C2C(=Nc3ccc4ccccc4c3C2c2ccc(O)cc2)CCC1
InChIKey: FKSXTBKQELDEJS-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 341.41, ALogP 5.76, HBA 3, HBD 2, PSA 52.82, QED 0.59
Compound (SMILES): O[C@@H](C1=C/C(=C\c2ccncc2)c2ccccc21)c1ccncc1
InChIKey: JTMFJLXJCCVSIM-RYEVTAHJSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.37, ALogP 4.15, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1
InChIKey: IYQQIGFXMZIXQA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.41, ALogP 3.25, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-LLVKDONJSA-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 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: XKMLBTUHJWBHIF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: PIJUBFDFJODMNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: ZTVKGIXTWDBFNZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.79, ALogP 3.9, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1
InChIKey: QEXXQXQOKDLQOY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 12368 nM (pChEMBL 4.909999847412109)
Descriptors: MW 297.27, ALogP 2.16, HBA 5, HBD 2, PSA 104.83, QED 0.67
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1
InChIKey: PDDXDBGCCXRJGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481, ALogP 2.02, HBA 8, HBD 0, PSA 100.77, QED 0.51
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1
InChIKey: OFLUEWCNSWBQMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.46, ALogP 3.8, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=C(NC1=NCCS1)C1CC2CCC1C2
InChIKey: HTYLXNMMALQHHI-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 224.33, ALogP 1.64, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): C=CC(=O)OCCCCCCOC(=O)C=C
InChIKey: FIHBHSQYSYVZQE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.27, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC.Cl
InChIKey: SNNXKGFHWGONBN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 69.41, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)C(C)(C)C)nc2ccccc21
InChIKey: FXOKVFWLVUMPRO-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 350.42, ALogP 3.81, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1
InChIKey: CQVOKTCATAUFAJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.45, ALogP 3.28, HBA 9, HBD 0, PSA 99.63, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(c2cc3[nH]c(S)nc3cc2F)CC1
InChIKey: VCSNQDQAKBSYLT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 2.27, HBA 5, HBD 2, PSA 61.46, QED 0.83
Compound (SMILES): CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: NPKCSLMQNNUGCF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 3.06, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCN(CC)c1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: LUURBQJWILSPPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 4.05, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: YZZMLZCSPXWQRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 3.51, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)o1
InChIKey: MRGZPBXZDLCNMZ-GHXNOFRVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.41, ALogP 2.97, HBA 5, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: KZNLFMDVONQYPI-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.33, ALogP 4.11, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC
InChIKey: BTJSKXZWCMEXJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.53, ALogP 3.2, HBA 8, HBD 3, PSA 132.06, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N
InChIKey: INCPKQPXGWNQOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.32, ALogP 3.61, HBA 4, HBD 1, PSA 67.11, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIKey: RDLPRIJTWMTJTH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccccc1
InChIKey: SSYAUVNBEGNTHT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.36, ALogP 3.38, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: FXYFDLSNCLJHMY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.97, ALogP 3.18, HBA 5, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: HUWJGXNBQBUARJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.38, ALogP 2.62, HBA 5, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: JEMDFWPKMWYJLD-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O
InChIKey: FTCJJPFQWWUBGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.47, ALogP 4.25, HBA 5, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1
InChIKey: WQDAAKIYFYJSFN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.23, ALogP 3.03, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): CCOC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: JWNKTKKBPANCLR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.43, ALogP 1.68, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): COc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: LBIXANLNKKWPGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.55, ALogP 4.12, HBA 8, HBD 1, PSA 100.1, QED 0.43
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])Nc1cccc(F)c1
InChIKey: DWNVBBROXPNEEY-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 312.35, ALogP 3.53, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1
InChIKey: RFMSJYSXMZRNAC-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 466.56, ALogP 3.33, HBA 7, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1
InChIKey: AAORDTZDTMACMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.35, ALogP 1.84, HBA 7, HBD 2, PSA 127.64, QED 0.46
Compound (SMILES): NCCNC(=S)S
InChIKey: NJGRNRAXMBFJJY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 136.25, ALogP -0.25, HBA 2, HBD 3, PSA 38.05, QED 0.36
Compound (SMILES): Cc1ccn2c(Nc3ccccc3)c(-c3c[nH]c4ccccc34)nc2c1
InChIKey: QPBMAJXYQIHLEN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(NCCO)c(F)c(F)c12
InChIKey: RQSNRKFSTICTSR-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 306.29, ALogP 3.52, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ZTZNPEAFKDHEEG-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 2.97, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): CC1CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC(C)O1
InChIKey: YYDPYCVTMNIQCM-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 382.25, ALogP 4.05, HBA 6, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: WYKRUWRRBUBZQT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.41, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: PLISQVZGUCUXSY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.52, ALogP 5.12, HBA 7, HBD 0, PSA 84.84, QED 0.35
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIKey: JQWCAEYKTXUXNQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9620 nM (pChEMBL 5.017000198364258)
Descriptors: MW 417.56, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: ZVLJOTMRVCAENI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 333.35, ALogP 3.83, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIKey: WEBXUXIBBSKESV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.47, ALogP 3.34, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
InChIKey: AFRMIDLDUGFWJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.19, ALogP 2.73, HBA 4, HBD 2, PSA 70.5, QED 0.66
Compound (SMILES): CCCCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: IRCNGYPTZXRGFC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.36, ALogP 4.64, HBA 5, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
InChIKey: ZKJYFBQKOMMDJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.4, ALogP 2.85, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1
InChIKey: DOQFEBXARDVOQO-RUDMXATFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 5.17, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1
InChIKey: XPXALAIYTFJSFZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5728 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: JIYQEGVUIRJANB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1
InChIKey: YXTKLFGOROVLKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.53, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: YUTBOPAMPWHRDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.84, ALogP 4.41, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIKey: LFYRFCRFKSGEMR-WDZFZDKYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.4, ALogP 2.93, HBA 4, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cccc1O
InChIKey: WPFIJMIBEGNIHW-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 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.42, ALogP 5.2, HBA 3, HBD 2, PSA 57.53, QED 0.44