lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1
InChIKey: DHHOPODZLPPDEI-NKFKGCMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.57, ALogP 4.97, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1
InChIKey: UNGIWEBNURVRCQ-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 476.64, ALogP 4.88, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: HNHMTTWCQMRMHU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.41, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WSKQJKVCLZTFGA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: NTJAHJNZTGHMTR-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 258.26, ALogP 2.71, HBA 7, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: IJUDGERWGNGOPM-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 323.44, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: MDKMHIKWIGNKOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CNc1ncncc1-c1ccccc1CN(C)C
InChIKey: BXFLWMOCLOJXFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.33, ALogP 2.25, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: NIBRROFSNPOYPM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.49, ALogP 3.87, HBA 4, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)cc1)c1ccco1
InChIKey: RXGYWEVZFMGQIN-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 381.77, ALogP 3.51, HBA 6, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIKey: MFSOQUSERXLGEH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 280.35, ALogP 4.22, HBA 4, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: YLYYADBXTDWJBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.98, ALogP 4.84, HBA 8, HBD 0, PSA 89.94, QED 0.29
Compound (SMILES): CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: IKGBPNGSYYHJCN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.35, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIKey: IDNMEVBEMMAMHY-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 393.43, ALogP 2.38, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIKey: KKBPVHRLGDZJFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.23, ALogP 2.11, HBA 8, HBD 0, PSA 140.78, QED 0.53
Compound (SMILES): Br.COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DFFLCVRJWUOGPN-RSAXXLAASA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: YPBXENGGNJZRIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.99, ALogP 5.1, HBA 4, HBD 1, PSA 62.21, QED 0.23
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: YWNGXOWLIBYOQM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.84, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1.[Br-]
InChIKey: DTRBKCYEEVFOSZ-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5635 nM (pChEMBL 5.25)
Descriptors: MW 350.49, ALogP 4.85, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1
InChIKey: IQSQRDAOUPQSCU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 3.4, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: IBSHTCOEQNPGPV-KPKJPENVSA-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 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(C)ccc3[nH]2)c1C
InChIKey: NMJVAIFSMMLHFD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.44, ALogP 3.99, HBA 4, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): CCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: XGQSLIMKQSADBL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.35, ALogP 3.41, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): Br.Cc1ccc2nc(-c3ccc(N4C(=N)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: SZPVLPIDXRFYRD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.57, ALogP 3.93, HBA 6, HBD 1, PSA 74.12, QED 0.69
Compound (SMILES): CCCCCCCCCCCNC(=O)c1ccoc1C
InChIKey: HYIIOWZELBDILQ-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 279.42, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.59
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1OCC
InChIKey: UZLVZJKIIGTUBX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.52, ALogP 5.18, HBA 7, HBD 1, PSA 64.44, QED 0.57
Compound (SMILES): COc1cc(CNc2[nH]cnc3c4cc(C)ccc4nc2-3)cc(OC)c1
InChIKey: FWZLYSSBSAFPMD-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2317 nM (pChEMBL 5.635000228881836)
Descriptors: MW 348.41, ALogP 4, HBA 5, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1
InChIKey: MTILOECLHXZTCA-NDENLUEZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.25, ALogP 4.95, HBA 5, HBD 0, PSA 81.03, QED 0.4
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O
InChIKey: NETRYQGGLSJJOC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 319.36, ALogP 2.99, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: NRNQBQFKCLNMQH-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.43, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: SHGNRLBRVBRCMJ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 88139 nM (pChEMBL 4.050000190734863)
Descriptors: MW 505.87, ALogP 5.49, HBA 5, HBD 5, PSA 169.55, QED 0.15
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIKey: HEQQCBFMDVAFQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.39, ALogP 1.84, HBA 5, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: IXXOQDVJHVALDF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 542.6, ALogP 5.65, HBA 7, HBD 1, PSA 95.22, QED 0.27
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-WJDWOHSUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: QJSLRPRLHYKHKP-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 512.64, ALogP 4.71, HBA 9, HBD 1, PSA 105.51, QED 0.34
Compound (SMILES): Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIKey: PQOUZWOKJVLDLB-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 403.35, ALogP 5.05, HBA 4, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: JLUULHGEQBSZIV-SFHVURJKSA-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 550.06, ALogP 4.45, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: MINAIEYNOWLDLR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.46, ALogP 3.66, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1
InChIKey: VQEIJJHEAFTVHY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 292.72, ALogP 1.34, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: WBBFUGCMNBSUSW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.97, ALogP 2.99, HBA 8, HBD 1, PSA 103.34, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)cn2ccccc12
InChIKey: JWLUGUDRRNOLMC-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 279.34, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: BOJZEOXLOZEZCS-RMKNXTFCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): O=c1c(/C=C(\O)c2ccc(F)cc2)nc2ccccc2n1-c1ccccc1
InChIKey: ALIQSQOSGOASDZ-STZFKDTASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIKey: SRHVWNWLFDYUPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3.01, HBA 6, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1
InChIKey: WDRUXMWBQABAFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.5, ALogP 5.69, HBA 5, HBD 0, PSA 33.45, QED 0.41
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1
InChIKey: XKRCEMUFQGJNOM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): Cc1nc2ccc3ccccc3c2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: JBXBYTYMPZTGAJ-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 199.28, ALogP 3.76, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: ALZOOYPQGWRTKB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.19, ALogP 4.72, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): FC(F)(F)c1cnc(C(c2ccccn2)c2nc[nH]n2)c(Cl)c1
InChIKey: YTGLTZVOBWDJRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.71, ALogP 3.45, HBA 4, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: LVRAITWSCKVRDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: XVAZSZOISVGIDR-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 350.42, ALogP 2.75, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1cccc(Br)c1)Nc1ccccc12
InChIKey: PGXLWKFGFMXMRQ-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 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): NC(=Nc1cccc2ccccc12)Nc1nc(O)c2c(n1)CCC2
InChIKey: LOFHAVLBSWQMMO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 2.88, HBA 4, HBD 3, PSA 96.42, QED 0.5
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIKey: SQZWLEISTCBLQR-PKNBQFBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 2.74, HBA 6, HBD 1, PSA 86.36, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NCC1CCCCC1
InChIKey: BWNQIKIGXLUTMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.93, ALogP 3.3, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C
InChIKey: DASKOJOFVZLSDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.86, ALogP 4.45, HBA 6, HBD 0, PSA 74.33, QED 0.45
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIKey: PHWXUQDTWHSXFG-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 317.74, ALogP 2.86, HBA 6, HBD 1, PSA 85.84, QED 0.8
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: HFGUZPUSTSLYOX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.55, ALogP 4.9, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIKey: XSXJDVWVGUKTNT-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 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(N=C(S)NCc2ccccc2)C3)cc1
InChIKey: YJFJTKJLVSGBCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.6, ALogP 4.96, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): O/C(=C\c1ccc2ccccc2n1)c1ccc(O)cc1O
InChIKey: JXBOAZVVECZNPW-SXGWCWSVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.7, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccc(Cl)cc1Cl
InChIKey: BADMJSRGAJLWDW-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 404.25, ALogP 5.12, HBA 6, HBD 0, PSA 74.2, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: DQQJUPNOHSOPTI-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 392.48, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1
InChIKey: CQYKIJOFDOXRHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.79, ALogP 3.89, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: LVMDJHCXBZJFSY-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 430.46, ALogP 3.83, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2nc1O)C1CCCCC1
InChIKey: JDCGBNCPEVJAOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.58, ALogP 4.86, HBA 9, HBD 1, PSA 102.33, QED 0.37
Compound (SMILES): CCCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: LNNYWGXLPKENRQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.37, ALogP 2.81, HBA 6, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O
InChIKey: AZLXVZNTYCPCQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.6, ALogP 4.78, HBA 6, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): COc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1
InChIKey: ZKWRDHCBHIAZKI-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 449.53, ALogP 4.96, HBA 7, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): CC1(C)CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1
InChIKey: YTUVMXHPTVLRKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 3.13, HBA 5, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIKey: COHWFKJGCBMCPO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 8291 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.37, ALogP 4.72, HBA 8, HBD 2, PSA 170.55, QED 0.39
Compound (SMILES): CCN(CC(=O)Nc1cccc(F)c1)Cc1nc(O)c2ccccc2n1
InChIKey: WIRGMXCGXDTZIJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.39, ALogP 2.94, HBA 5, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): CCc1cc2ccccc2nc1S
InChIKey: PFDMSGAMJXISLF-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 189.28, ALogP 3.09, HBA 2, HBD 1, PSA 12.89, QED 0.68
Compound (SMILES): Cc1cccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)c1
InChIKey: LNRBQWHWBGLVER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: ANDITESYZDMDFP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.44, ALogP 2.77, HBA 6, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cncc(Br)c1
InChIKey: GFBFAPMILNTTGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.77, ALogP 3.46, HBA 5, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21
InChIKey: IKLKSTLNLYYCEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.9, ALogP 4.03, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1
InChIKey: DQOXDNAAMXCTPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.48, ALogP 3.56, HBA 4, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc(C)cc1
InChIKey: XSNZHOFTLCPYOS-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 449.64, ALogP 5.97, HBA 6, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: PYFDDPNNOKGZPD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 28048 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.47, ALogP 4.55, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YLYSSZBEAAYGEV-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 478.48, ALogP 2.94, HBA 7, HBD 0, PSA 89.92, QED 0.41
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccc1
InChIKey: MQOBLGHESXFRAZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.37, ALogP 3.22, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Br.Cc1nc2ccc(NC3=NCCCCC3)cc2s1
InChIKey: UXJFVAXBHIEHBE-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 259.38, ALogP 3.99, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccccn3)c3ccccc3n2)o1
InChIKey: FPNSRMOJAIQDLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIKey: GQSJCRLCUJUQDX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.79, ALogP 5.52, HBA 6, HBD 2, PSA 97.16, QED 0.21
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: JXCZXKMJBLPFEY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.5, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: KRWCJEOQWFWVNY-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 284.32, ALogP 4.03, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)c(C)c1
InChIKey: UUFHLQAYRSNGID-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 347.45, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.41