lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccco2)C(C)c2ccco2)cc1C
InChIKey: QOJCROIHINAYBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.41, ALogP 5.28, HBA 3, HBD 1, PSA 58.62, QED 0.69
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: BCTFKVRWPMIDNA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.78, ALogP 4.11, HBA 5, HBD 0, PSA 85.45, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(O)cc1
InChIKey: GQDXXWHROQBAHL-NBVRZTHBSA-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 384.39, ALogP 4.77, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): CN1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1
InChIKey: RHAJJYRWAQSUOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.45, ALogP 3.47, HBA 6, HBD 1, PSA 65.94, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZHIUKWZAAPLXDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.37, ALogP 3.79, HBA 4, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BXXGNWOFOHDBDJ-BYAHSPKBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 663.75, ALogP 5.34, HBA 7, HBD 0, PSA 90.31, QED 0.25
Compound (SMILES): Oc1ncnc2nn(-c3ccccc3)nc12
InChIKey: WDSLDFYBUSHAEM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.2, ALogP 0.92, HBA 6, HBD 1, PSA 76.72, QED 0.65
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HBQQSGHIYIJHBG-YESZJQIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: PQZHKRLGLHSPRV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.25, ALogP 1.48, HBA 7, HBD 1, PSA 82.81, QED 0.85
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(C)cc2)cc1
InChIKey: CCJUUPLSYPGETI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1
InChIKey: LEUUQPOUJRNFNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1C
InChIKey: WUZWFRWVRHLXHZ-ZKWNWVNESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.61, ALogP 7.78, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): O=C1NC(c2ccco2)Nc2ccccc21
InChIKey: QCRTXSVKRLCOBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.22, ALogP 2.13, HBA 3, HBD 2, PSA 54.27, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1
InChIKey: SXVQPOKDBMQXIS-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 396.9, ALogP 5.16, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: QDMGBQHMNDMPRQ-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  15570 nM (pChEMBL 4.808000087738037)
Descriptors: MW 346.35, ALogP 3.57, HBA 7, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: RPEALYWUDARZQV-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCC(C)C2
InChIKey: WSOISFMHBFFWRQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.34, ALogP 2.63, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): Cc1cc2c(cc(C(=O)NCc3cccnc3)n2Cc2ccc(Cl)cc2)o1
InChIKey: MGGKTAQREZGTDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.85, ALogP 4.57, HBA 4, HBD 1, PSA 60.06, QED 0.55
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: GQKCBYFGTYNZCM-XGGBRTKESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.77, ALogP 5.94, HBA 3, HBD 3, PSA 36.09, QED 0.34
Compound (SMILES): S=P(C1CCCCC1)(C1CCCCC1)[C@H](c1cccnc1)N1CCCC1
InChIKey: FBWTYIXFANPCFM-JOCHJYFZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.58, ALogP 6.32, HBA 3, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C.Cl
InChIKey: LGXXWDUNEDGSKK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.34, ALogP 2.51, HBA 5, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CN(C)c1nccc(N(Cc2ccccc2)Cc2ccccc2)c1C#N
InChIKey: FSZZPPMHTJCPBD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.45, ALogP 4.23, HBA 4, HBD 0, PSA 43.16, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccccc1Cl
InChIKey: NYAZLGCEBGXYEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(C(=S)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)cc1
InChIKey: KQEPHXNLAPKZRX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1OC
InChIKey: YKJAZHKMXQRODM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 43148 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.46, ALogP 5.57, HBA 4, HBD 0, PSA 40.58, QED 0.43
Compound (SMILES): Cc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21
InChIKey: ITTFNBPXAGMDRZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.51, ALogP 3.59, HBA 7, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): COc1cccc2[nH]c3c(N4CC(C)CC(C)C4)ncnc3c12
InChIKey: YKQDMPLPYCVTOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.6, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Fc1cccc(F)c1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: YLPYJDPMAQJMAO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 292.67, ALogP 4.34, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12
InChIKey: OLSKURGWFPKYKZ-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 427.53, ALogP 2.78, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): Fc1cccc(Cn2cc(C(=S)N3CCCCC3)c3ccccc32)c1
InChIKey: QKDWKWRBDUXRAP-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 352.48, ALogP 4.99, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: WNYKCRPUNXMPSY-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 335.38, ALogP 2.67, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)ccc1O
InChIKey: SXGGEIQEHFCTTO-BOPFTXTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 3.3, HBA 6, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: BEWHEVYVOMMARC-ACCUITESSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)OC)cc12
InChIKey: MNPGEMOOTPCDCU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 2.54, HBA 8, HBD 1, PSA 89.87, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: VLVGFDVCAALBOS-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 311.34, ALogP 2.52, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(O)c1Cl
InChIKey: OJTYNQHTAPZGKD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.76, ALogP 2.06, HBA 7, HBD 2, PSA 97.98, QED 0.74
Compound (SMILES): Nc1cncc(C(=O)O)c1
InChIKey: BYIORJAACCWFPU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)o1
InChIKey: LRFOYRQXNOMOMV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: APUCDKONYDJDRV-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 290.75, ALogP 2.9, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccccc1
InChIKey: HGDVAXSIRLADHC-ZROIWOOFSA-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 314.44, ALogP 3.58, HBA 4, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(O)c(OCC)c1
InChIKey: LFFPLBFUZTWLHX-WDZFZDKYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.75, ALogP 2.65, HBA 4, HBD 2, PSA 82.35, QED 0.48
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)cc2c1
InChIKey: HJWNWGBVAHIYOD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.46, ALogP 4.67, HBA 6, HBD 1, PSA 85.03, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: QJYYAGSJAMRSBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1cccnc1
InChIKey: FDQXCHAYMWVCHH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): Brc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: JGXQMNJFMJIQGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.22, ALogP 5.29, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=C/N1CCOCC1
InChIKey: ZHGHLOXRNXBYCM-QBFSEMIESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.29, ALogP 1.8, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CNc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: LUDSCLCPTPEDMN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.31, ALogP 3.33, HBA 3, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): S=C(N=Nc1ccccc1)NNc1ccccc1
InChIKey: UOFGSWVZMUXXIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.33, ALogP 3.67, HBA 3, HBD 2, PSA 48.78, QED 0.5
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1
InChIKey: BOWOVJLISAEBCQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.34, ALogP 3.49, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: ANKFQWHQDOQCHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.48, ALogP 4.45, HBA 4, HBD 3, PSA 71.2, QED 0.44
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: XZMSVZSBWKIRSP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COc1cc(-c2nnc(-c3ccncc3)o2)ccc1OCc1ccccc1
InChIKey: SJVOYEFNAJOLKU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.39, ALogP 4.39, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C(\O)CCl)n2)cc1
InChIKey: IUEGFYOXWKIPLD-QBFSEMIESA-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 290.78, ALogP 4.15, HBA 4, HBD 1, PSA 56.91, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: XXXXUNMGBLAEHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.57, ALogP 5.05, HBA 4, HBD 1, PSA 62.54, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIKey: CHADEQDQBURGHL-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 39757 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.39, ALogP 4.11, HBA 7, HBD 0, PSA 88.13, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1
InChIKey: GPEAABITICTPKB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.51, ALogP 2.79, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccc(Cl)c1
InChIKey: WMOGAFSFMTWERV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.79, ALogP 4.15, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1sc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2c1C
InChIKey: CGRZMNFYFYJXES-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  46.7 nM (pChEMBL 7.330999851226807)
Descriptors: MW 352.51, ALogP 4.38, HBA 5, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): CN(C)c1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: FCWBHVZCSYIWHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10078 nM (pChEMBL 4.997000217437744)
Descriptors: MW 251.29, ALogP 2.53, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): c1ccc(CC2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: WBPKXTWRJCZAKT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.59, ALogP 4.89, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)CSc2nc(O)cc(CCC)n2)n1
InChIKey: RAFHALUWXUJNGM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.52, ALogP 3.04, HBA 9, HBD 2, PSA 109.09, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1
InChIKey: QERHPBSITCGDKX-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 330.38, ALogP 1.82, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1
InChIKey: HXJTXZYYTROGNC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 482.54, ALogP 2.99, HBA 8, HBD 1, PSA 114.1, QED 0.47
Compound (SMILES): Cc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1
InChIKey: NDJRZTNJJDDWHK-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  14530 nM (pChEMBL 4.8379998207092285)
Descriptors: MW 356.4, ALogP 3.17, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1
InChIKey: APZIDFCOEAKQRJ-WQLSENKSSA-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 281.27, ALogP 2.44, HBA 5, HBD 2, PSA 79.12, QED 0.5
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccccn4)oc3nc2c1
InChIKey: MFLBXFFPFPWEHH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 3.31, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccn2)CC1
InChIKey: LPKSQZXRHPTBAT-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 463.61, ALogP 3.61, HBA 6, HBD 1, PSA 74.23, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
InChIKey: HZVCDZNQSUZCHE-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 396.5, ALogP 5.03, HBA 7, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1
InChIKey: MPKXYNWKQLMDJS-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 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIKey: ITWSNYABEWGWGX-SDNWHVSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 4.44, HBA 4, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1
InChIKey: DAYLYXGTFXGDOM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.39, ALogP 3.92, HBA 4, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): Cn1c(COc2ccc(Br)cc2)nnc1SC1CCc2ccccc2C1=O
InChIKey: SXMBBQDXEBWILX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.35, ALogP 4.45, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: LSZNTYYDGMZAQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.39, ALogP 3.06, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: LJJWOMFMHRCBCT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.8, ALogP 3.2, HBA 5, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: ZYMKSHADYMWAIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCO
InChIKey: KVZCANWJGYDYPP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.38, ALogP 2.42, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIKey: PQMGRVXQAFKVMO-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 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 229.24, ALogP 2.92, HBA 4, HBD 2, PSA 81.19, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(O)c2c1
InChIKey: OWYXFRRSVGLPGC-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 301.34, ALogP 2.95, HBA 5, HBD 1, PSA 76.49, QED 0.86
Compound (SMILES): Brc1ccccc1-c1nnc(CSc2nnnn2-c2ccccc2)o1
InChIKey: FZTYZXJTCPYTRO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.28, ALogP 3.77, HBA 8, HBD 0, PSA 82.52, QED 0.46
Compound (SMILES): CCOC(=O)CC(Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccc1Cl
InChIKey: KZBGGLZPIXJGLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.97, ALogP 2.3, HBA 10, HBD 1, PSA 101.94, QED 0.57
Compound (SMILES): CC(N=C(S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIKey: ANWUINNDMYCNDD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.73, ALogP 5.11, HBA 4, HBD 2, PSA 30.87, QED 0.25
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-GDNBJRDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12
InChIKey: PASZMXVZZQQSNN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.31, ALogP 1.34, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MAXKXFCAXVTFOH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(F)cc2)nc1-c1ccco1
InChIKey: DXRLBFPEYLCEPQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 3.75, HBA 6, HBD 1, PSA 82.94, QED 0.58
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccccc1Cl
InChIKey: BVJHTDLNUVBJHN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.89, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.66