lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNKGCTZQQQGNKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-DLBZAZTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1
InChIKey: FTJIXFYFNGABAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.94, ALogP 4.58, HBA 6, HBD 0, PSA 65.8, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: YAELHOQEUVJCAR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.87, ALogP 3.5, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OMTOMSQRXTWOTC-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): O=C1N=C(c2ccccc2)C(c2ccccc2)N1
InChIKey: UXKWMBYYIUTXCY-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 236.27, ALogP 2.94, HBA 1, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C
InChIKey: DHODRICJAWWBRG-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 325.45, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIKey: MMOBBISAVIKZPP-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 464.62, ALogP 5.53, HBA 6, HBD 1, PSA 50.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: PBTVTHDWIQBZEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 4.32, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4OC)ccc1c23
InChIKey: AVOMNAQODOXAKO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): O=C(CSc1nnc(O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: APYSVDOWPPVAAO-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.89, ALogP 4.5, HBA 7, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: DBCQTAFBBSPMSK-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 445.48, ALogP 5.65, HBA 6, HBD 1, PSA 99.51, QED 0.29
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccco1
InChIKey: FCIRGOFYUPUFTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OBSRTNGNQBVGJW-OUKQBFOZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.95, ALogP 4.24, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)o1
InChIKey: ZRLDWPXGDJZQRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.38, ALogP 3.74, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LSLBZAFVKUEBJS-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 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1C
InChIKey: GSSOZZGMMSSAFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIKey: JDTZIGISGMVZKK-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 437.75, ALogP 4.78, HBA 4, HBD 2, PSA 84.27, QED 0.21
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)cccc2c1
InChIKey: PGQQBXWUYQQHQV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.34, ALogP 3.11, HBA 4, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): CNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: DZTWMCBALPGOQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.29, ALogP 2.35, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cc(OC)c(OC)c(OC)c4)n3)cc2)cc1
InChIKey: XANXVUBMCHUEIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.5, ALogP 4.62, HBA 8, HBD 1, PSA 104.94, QED 0.37
Compound (SMILES): Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIKey: BXTPTKSTDRONEX-XFXZXTDPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WDMWJMVFRAYASA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.36, ALogP 3.84, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccc2)CC1)CC3
InChIKey: DJWJZNGQADHPRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.52, ALogP 3.18, HBA 3, HBD 1, PSA 42.58, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: YSQQEBUZIIAVBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.42, ALogP 2.97, HBA 6, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1cc(-c2ccccc2)nc(C)n1
InChIKey: XJAVAOBOTQPWTJ-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 444.5, ALogP 3.66, HBA 10, HBD 2, PSA 119.74, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2\CN(C)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O.Cl
InChIKey: WZXLOJRRXKGKJV-XGMIBILOSA-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 409.48, ALogP 3.88, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)o1
InChIKey: JJNNCBJYWSPDGU-CMDGGOBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.48, HBA 5, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCc2cccnc2)n1
InChIKey: VGGVWXJWWBYLBZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.76, ALogP 4.82, HBA 4, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(F)c2)cc1
InChIKey: AOUHEBALMWXJRC-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 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F
InChIKey: MBBJGPUPQJDTRS-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9570 nM (pChEMBL 5.019000053405762)
Descriptors: MW 467.35, ALogP 4.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: YBOFYBXHDLJFCJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.58, ALogP 2.35, HBA 7, HBD 1, PSA 122.47, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc[nH]2)n2ncnc2N1
InChIKey: PDMCFULAKFNLJK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.36, ALogP 2.53, HBA 5, HBD 3, PSA 87.63, QED 0.69
Compound (SMILES): CCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: COCDSHDACLBJLT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 0.93, HBA 8, HBD 2, PSA 112.02, QED 0.45
Compound (SMILES): O=c1/c(=C/c2cccc(Br)c2)sc2nc3cc(Br)cnc3n12
InChIKey: YMOYMKNAXWVPPL-XGICHPGQSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.12, ALogP 3.38, HBA 5, HBD 0, PSA 47.26, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1
InChIKey: DWPXHPYKXKJOLC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5908 nM (pChEMBL 5.230000019073486)
Descriptors: MW 345.36, ALogP 1.53, HBA 9, HBD 3, PSA 129.34, QED 0.5
Compound (SMILES): CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O
InChIKey: NZYQXABODMTCMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.52, ALogP 2.93, HBA 8, HBD 2, PSA 123.05, QED 0.46
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccsc1
InChIKey: SMNKTCOQJWBYKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.47, ALogP 3.47, HBA 7, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RTUWROWVOGOGQV-LOSJGSFVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 1, PSA 101.55, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: LZXXSXRXHPFAMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.82, ALogP 3.72, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: MTHDKYLTQGUNHF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.38, ALogP 3.59, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1cccc(CSc2ccc(-c3ccco3)nn2)c1
InChIKey: IJCUPIJICISINC-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 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1cc2nc3s/c(=C/c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2cc1C
InChIKey: UYYLCRHWINADHX-RGVLZGJSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1C1CC1
InChIKey: DYNAKQYRYIDVNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.39, ALogP 2.45, HBA 3, HBD 0, PSA 17.4, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIKey: DLLPLPZPRXRETP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: FUAUHVLEKGYOBZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.56, ALogP 4.76, HBA 6, HBD 1, PSA 53.94, QED 0.52
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: ZGCSGEGQJRCSDB-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 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: PUOCBSFTZJMQPP-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 395.77, ALogP 1.96, HBA 5, HBD 2, PSA 72.06, QED 0.82
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12
InChIKey: TWVUZMQFOHDXGV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.76, HBA 5, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(O)cc(O)c2)cc1
InChIKey: KEGJGQANZXEOEQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 2.77, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: XMGVPWCHNGIRGA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.45, ALogP 3.36, HBA 5, HBD 0, PSA 45.4, QED 0.71
Compound (SMILES): CCOc1cc(C2NN=C(c3ccc(C)cc3)S2)ccc1O
InChIKey: OSJBTRFRWZKZJC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.8, HBA 5, HBD 2, PSA 53.85, QED 0.9
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: RPIDJAYXELRZTA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 4.74, HBA 5, HBD 1, PSA 48.31, QED 0.48
Compound (SMILES): COc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: RKWAQGJGOUNZHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 4.38, HBA 3, HBD 2, PSA 33.29, QED 0.73
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIKey: SZRJZDDPKYJEDA-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 387.83, ALogP 4.55, HBA 5, HBD 1, PSA 83.6, QED 0.52
Compound (SMILES): Cc1cc(-c2[nH]nc3c2C(c2ccc(Cl)cc2)C(C#N)=C(N)O3)c(C)s1
InChIKey: NVKHVNLAXSFFOV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.88, ALogP 4.63, HBA 5, HBD 2, PSA 87.72, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIKey: ROQHUVJQRZYWLM-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 465.51, ALogP 4.52, HBA 6, HBD 3, PSA 118.9, QED 0.43
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIKey: LJKVWAWDRLURJW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12979 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.42, ALogP 1.05, HBA 8, HBD 3, PSA 143.53, QED 0.23
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccccc1
InChIKey: MLMDSAPNHYWIIW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5729 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccncc3)cc2)c1
InChIKey: WQYVHLGDXLIFOP-BJMVGYQFSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 342.4, ALogP 4.54, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CCc1ccc(C(=O)CN(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: AFZDDVZZISKIDC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.36, ALogP 2.83, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1
InChIKey: GSVRZKREVYGGLI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 4.71, HBA 4, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2
InChIKey: FVBABWGNUZSORX-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 398.28, ALogP 4.41, HBA 5, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1
InChIKey: FJNMXQMHEIWMQI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.87, HBA 4, HBD 1, PSA 64.21, QED 0.82
Compound (SMILES): c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1
InChIKey: RLJCULGZUPDOJI-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.4, ALogP 5.47, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1ccc(Cl)cc1
InChIKey: GRXRLIOQEAVCNP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.85, ALogP 3.5, HBA 5, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: IPFLPGLXBNNWQS-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4411 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.52, ALogP 2.23, HBA 6, HBD 1, PSA 95.91, QED 0.83
Compound (SMILES): CCN=C(Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: WHKHIRTWRXMCAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.46, ALogP 3.69, HBA 5, HBD 1, PSA 71, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: XTTROILUQOLAFT-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 488.77, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1
InChIKey: VOCKHRGRLWCBLC-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 291.36, ALogP 4.69, HBA 4, HBD 2, PSA 79.42, QED 0.69
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: JQPVGLUWXLZHRL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.4, ALogP 3.51, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1
InChIKey: FJQYKMPHCPKIQF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c(OC)c1.Cl
InChIKey: PABOLTKJZJSHMO-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 395.54, ALogP 4.12, HBA 4, HBD 1, PSA 41.93, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)C(c3ccccc3)C(c3nc4ccccc4s3)=C2N)cc1
InChIKey: PFRPPRMXMMBGKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.5, ALogP 5.06, HBA 4, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIKey: CWYQYFSGMAQBRN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.34, ALogP 3.31, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
InChIKey: KYTYWNGTUQPVFG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VZYADZNYZDPHDV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.1, HBA 7, HBD 3, PSA 144.55, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2NC(=O)c2ccccc2)nc2ccccc21
InChIKey: YPMPSHGGVFLOAC-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.35, ALogP 3.36, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): CSCCC(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: RIMMVZCGQHXTDT-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.39, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIKey: TWOWSRSKGJSZHZ-LWVOUPCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 772.86, ALogP 1.03, HBA 10, HBD 5, PSA 207.15, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1cccs1
InChIKey: SOMKSZQUCGGTRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1
InChIKey: HNVBLKHTUNOBJK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.84, ALogP 4.25, HBA 4, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: BVFMRMYKLFNXLT-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.33, ALogP 4.21, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O
InChIKey: PTPIWWHPBDMUPZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 332.43, ALogP 3.39, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCOCC3)c1n2C
InChIKey: HTBQULYJXXOFLV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.35, ALogP 2.27, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: KCZRIODRTNJXOY-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: JCPMMCWEZKWTTL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 3.56, HBA 5, HBD 0, PSA 53.72, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1
InChIKey: QBXUIWRVPNNSEM-FNORWQNLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.25, ALogP 3.19, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F
InChIKey: KIGZXZVQNMKEFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2
InChIKey: XSUFTDCHOFQYOG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 353.33, ALogP 2.58, HBA 6, HBD 1, PSA 87, QED 0.73
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: HGZDNPZGDNQMNC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1
InChIKey: XBCVXADUYJZLKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1
InChIKey: WYIKAJASMFPOTN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.45, ALogP 4.67, HBA 5, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-RPRRAYFGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC
InChIKey: FMRHPEFTSDIZEM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468, ALogP 4.02, HBA 10, HBD 1, PSA 91.16, QED 0.26