lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O
InChIKey: BGJMKMOBRIYVJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 0.7, HBA 8, HBD 1, PSA 86.21, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: JCZXMRZLLNTYNJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1.Cl
InChIKey: LAPHXTRKBZBHFV-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 432.52, ALogP 4.21, HBA 5, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NNC(=S)NC(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: VAXOTXXHQGJFNZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 455.62, ALogP 4.26, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: YADASHMNTAXMBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.9, ALogP 4.16, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12
InChIKey: SNBGJFLBMNUDEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.31, ALogP 3.35, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1ccccc1F
InChIKey: GOBPGGXHQWIWOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.5, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1
InChIKey: JDCBDIVEQMLPBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CN(C)c1ccc(NC(N)=S)cc1
InChIKey: IETJMRDFWVXWMR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7290 nM (pChEMBL 5.13700008392334)
Descriptors: MW 195.29, ALogP 1.41, HBA 2, HBD 2, PSA 41.29, QED 0.7
Compound (SMILES): CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: SSCHLLMRHZRHQK-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 410.5, ALogP 2.86, HBA 7, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIKey: STFNAPXAWAEXNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.4, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: LHDOHFGVTGMBDX-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 458.52, ALogP 3.34, HBA 7, HBD 0, PSA 80.81, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: JYOSDMVKLIQZIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.37, ALogP -0.16, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)o1
InChIKey: MKZACRBXGLKRBT-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 329.31, ALogP 2.31, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1
InChIKey: ZHSIQGCZRNVATM-CCEZHUSRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 367.45, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3cccc(Cl)c3)SC2)c1C
InChIKey: RNMBUROXTFEIFD-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 390.9, ALogP 4.38, HBA 6, HBD 2, PSA 78.84, QED 0.76
Compound (SMILES): CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: FIIBZXMENRGGGM-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 377.51, ALogP 4.26, HBA 4, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): CCOc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OCC
InChIKey: IZYIQQRINVUYPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.47, ALogP 4.7, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1
InChIKey: PRLTXVOLFJIINC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 2.05, HBA 5, HBD 0, PSA 65.37, QED 0.62
Compound (SMILES): CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1
InChIKey: TVVMRMOOMVSGBH-PTNGSMBKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.83, ALogP 4.69, HBA 6, HBD 1, PSA 103.04, QED 0.41
Compound (SMILES): COc1ccccc1-c1nnc(S)n1Cc1ccco1
InChIKey: JIYREQCHGYZWEN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 6527 nM (pChEMBL 5.179999828338623)
Descriptors: MW 287.34, ALogP 2.88, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2
InChIKey: UWMDMCQMWLCEGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.77, ALogP 4.47, HBA 4, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): CN(C)C=O.COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1[N+](=O)[O-]
InChIKey: WUJVOOZWVXXYRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nc3ncccc3O)c1=O)CCCC2
InChIKey: VGBMNVSPBFTZDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 3, PSA 104.45, QED 0.78
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/NNC(=O)c3ccccc3O)C(=O)NC2=S)cc1
InChIKey: PHPXTASWTZTZAR-LFIBNONCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 2.08, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c(C)c1
InChIKey: OLABSXVTNYVZCJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  40450 nM (pChEMBL 4.39300012588501)
Descriptors: MW 333.82, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(O)nc2cc1OC
InChIKey: UBANTYMLABSVBZ-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 472.55, ALogP 4.21, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: FAMXMLGWWRDVLL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.91, ALogP 3.4, HBA 5, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1cccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1
InChIKey: CWEAJHXLLCZARC-ZHZULCJRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c(OC)c1
InChIKey: NZWWAMXBUYZOBW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.84, ALogP 3.18, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(=O)N4CCOCC4)n3)cc2)cc1
InChIKey: UMOZYMVRVUNZME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 1.87, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1C(O)c1nccn1C
InChIKey: YEHUPQKRHHAPKB-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 = 3407 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.32, ALogP 2.66, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: JNZUVUDUWHXGKI-MHWRWJLKSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.45, ALogP 1.52, HBA 7, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1Cl
InChIKey: IPTAVRNPZDIQLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.95, ALogP 6.01, HBA 5, HBD 1, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)c(C)o1
InChIKey: GKTOPKOFHOFTFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.35, ALogP 3.03, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1
InChIKey: LLIGLHYTXFHWLO-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 403.46, ALogP 2.97, HBA 6, HBD 1, PSA 102.68, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIKey: AZKLAVZPMHYNOT-BKUYFWCQSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: OEGKZHICPGKSSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 4.21, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
InChIKey: QWNWUENDWKKSML-POTDNYQPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.41, ALogP 5.37, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Brc1ccc(NC2=Nc3ccccc3CC2)cc1
InChIKey: XOIQLBAJZANGKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92535 nM (pChEMBL 4.033999919891357)
Descriptors: MW 301.19, ALogP 4.54, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3ncnc2-3)c1
InChIKey: VPNQRIINNCGTDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 2.36, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21
InChIKey: WEMRYTUZPHFMIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 269.26, ALogP 3.08, HBA 5, HBD 0, PSA 65.47, QED 0.59
Compound (SMILES): NC(=NOC(=O)c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: WSRPTFHJKXRCMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 335.32, ALogP 3.23, HBA 5, HBD 1, PSA 107.82, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: LQBQPDRQJSUGNN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: LORLWUYVUNESLV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12
InChIKey: DGZRNUIBWGZCQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.31, ALogP 1.65, HBA 10, HBD 1, PSA 120.33, QED 0.53
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1.Cl
InChIKey: PXYAOIZZXACXHI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.63, ALogP 5.14, HBA 6, HBD 2, PSA 88.32, QED 0.42
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC)c4ccccc4)CC3)c(C)o2)cc1
InChIKey: YOTKGXVAXWZDGD-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 474.65, ALogP 5.07, HBA 5, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1
InChIKey: FJCYPDFJUKXMTC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: NWEWDDXGNMBTNC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.77, ALogP 2.37, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: XXHQQBJZACLQPR-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 422.96, ALogP 6, HBA 4, HBD 1, PSA 36.47, QED 0.14
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VZRANQWCTXAOHD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.56, ALogP 4.93, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(O)cc1O
InChIKey: LDDWVJINSMJWQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as potentiation of EC20 glutamate-induced calcium mobilization after 2.5 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.14, ALogP 3.12, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IVSMUUVQRGVLRH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.52, ALogP 4.7, HBA 6, HBD 0, PSA 93.89, QED 0.17
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: IKVPOLNVUFKFCV-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: YFCXCCTXUPQDKU-BUHFOSPRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.38, ALogP 2.34, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: ZYHKWDNXTVQWKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.41, ALogP 4.49, HBA 6, HBD 0, PSA 65.97, QED 0.46
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccco2)n(C)n1
InChIKey: KZJKMZGGFAAZHP-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 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 61.67, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIKey: YFGYUHBGUJOOLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.38, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c(C)c2c1
InChIKey: UHANBJBBBGSTIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.07, HBA 6, HBD 2, PSA 106.87, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C#N)c(O)nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIKey: BMQCEVMMDFTZMG-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 404.4, ALogP 4.22, HBA 7, HBD 2, PSA 104.19, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1
InChIKey: UBBXJGCKFHIHCH-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 537.63, ALogP 6.93, HBA 7, HBD 2, PSA 86.91, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1
InChIKey: IFEOXWGWFOMQDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): Fc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: HXHXWVPMFRBDSD-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 247.26, ALogP 1.92, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: YICIKZOAJUXQMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.46, ALogP 2.56, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1
InChIKey: BYJYAJXBLJXBPO-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.39, ALogP 3.88, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: QTPRVUJWBJZGNE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 0, PSA 65.14, QED 0.42
Compound (SMILES): CCN1C(=O)/C(=C/N2CCc3ccccc32)SC1=S
InChIKey: BTUYWZKZEVCQCO-XFXZXTDPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.41, ALogP 2.77, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIKey: ABWUXDIITPHOHK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4791 nM (pChEMBL 5.320000171661377)
Descriptors: MW 501.58, ALogP 2.7, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VZPXOKQZVUDPKV-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 414.44, ALogP 2.08, HBA 5, HBD 3, PSA 121.8, QED 0.62
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: AGXWWAUSOBQQID-NDENLUEZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)nc2c1
InChIKey: QXYPVJXRFOEQBR-VBKFSLOCSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.45, ALogP 5.22, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: QHHRGGYLVVFJCP-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 339.37, ALogP 3.44, HBA 6, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): c1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: FZEOPLZOHPTAGZ-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 302.34, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): C#CCSc1ncc(-c2ccccc2)cn1
InChIKey: RCOXXSJDIHXWCP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 226.3, ALogP 2.87, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCOCC3)c12
InChIKey: KGJAJUQMQHLVJQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 405.57, ALogP 3.6, HBA 8, HBD 1, PSA 68.45, QED 0.5
Compound (SMILES): CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N
InChIKey: QTJLJMNEZPZJLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.3, HBA 7, HBD 2, PSA 114.08, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: FNPIYPYSXURGJO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.79, ALogP 2.55, HBA 5, HBD 1, PSA 89.54, QED 0.7
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DMFWXHHFEQTDEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 3.26, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DIUMOGYJGCKTDU-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 341.37, ALogP 2.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1
InChIKey: XTOZKKUNDNLAQO-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 445.48, ALogP 3.68, HBA 7, HBD 0, PSA 77.27, QED 0.47
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: IEGYGNTYKDDMDB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 451.94, ALogP 5.32, HBA 7, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): I.O.c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: YYVVQCCDQIWJHM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1.O=C(O)C(=O)O
InChIKey: KPDCMRICWOCHES-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40410 nM (pChEMBL 4.394000053405762)
Descriptors: MW 348.41, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIKey: LNGWVZBNOGLPNY-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.56, ALogP 2.35, HBA 7, HBD 1, PSA 87.66, QED 0.66
Compound (SMILES): COCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: OJCMQTNDWCGLGQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.26, ALogP 2.21, HBA 5, HBD 1, PSA 70.55, QED 0.76
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C
InChIKey: ZVNLZHPPJSDVPZ-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 251.29, ALogP 2.91, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1OC
InChIKey: KYOJSLQWCRBARK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 567.44, ALogP 6.53, HBA 6, HBD 1, PSA 87, QED 0.26