lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4
InChIKey: UMFTXWDFJYEHME-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.56, ALogP 4.02, HBA 7, HBD 0, PSA 55.43, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C
InChIKey: KHPHSWOODASBCY-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 292.36, ALogP 2.51, HBA 6, HBD 1, PSA 64.31, QED 0.88
Compound (SMILES): Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1
InChIKey: MOWMGEHVQFNZMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(Cl)cc1)C(=O)OC2
InChIKey: DFBIMCVZDSDHHE-CHHVJCJISA-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 330.77, ALogP 3.95, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C(C)(C)C)cc1)=NCC(=O)N2CC(=O)Nc1nccs1
InChIKey: FTXIODUMEJQJFW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.63, ALogP 4.94, HBA 6, HBD 1, PSA 74.66, QED 0.59
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1
InChIKey: VAVJOHHZZBATAJ-KAMYIIQDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.31, ALogP 6.13, HBA 4, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: LGNHMCIOQVDUED-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCc1nc2ccccc2n(CC)c1=O
InChIKey: SLYUSZRGTBDUIA-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 202.26, ALogP 1.98, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1
InChIKey: LOLNXYLYAAHIGH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 398.44, ALogP 2.38, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C
InChIKey: XDNJVLBRMYHSFC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.47, ALogP 3.65, HBA 7, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
InChIKey: SCMRSTXDCBCLRG-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.31, ALogP 1.02, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: FICSYWUBABJDHB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.27, ALogP 1.18, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: ZSUKOYLQVRTNHY-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 430.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.43, QED 0.65
Compound (SMILES): COc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c(OC)c1.Cl
InChIKey: GELKWDWIUBHSHY-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  57900 nM (pChEMBL 4.236999988555908)
Descriptors: MW 380.45, ALogP 3.98, HBA 7, HBD 2, PSA 77.53, QED 0.64
Compound (SMILES): NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChIKey: ONWHQODUHXQAOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.13, ALogP 2.66, HBA 4, HBD 2, PSA 63.83, QED 0.66
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: GSKIXUQYMZPOMI-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 466.56, ALogP 3.16, HBA 6, HBD 1, PSA 101.37, QED 0.64
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1
InChIKey: WPKZMUWXAYFWJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.14, ALogP 4.35, HBA 3, HBD 3, PSA 66.3, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c3nonc23)C1
InChIKey: XEDJVNFXFCOYKM-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 320.31, ALogP 1.91, HBA 8, HBD 0, PSA 111.6, QED 0.48
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
InChIKey: JDMCEAMFWNWNEQ-DTQAZKPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 3.98, HBA 4, HBD 1, PSA 96.03, QED 0.23
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QOYWBWOYXSIYJP-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 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13.[Br-]
InChIKey: HJFAOSUMJYNIBB-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.67, HBA 2, HBD 0, PSA 21.17, QED 0.23
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: FEQNWINUVOBUMS-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 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): O=C(O)CCNc1ccc(NCCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIKey: PANBVVFPWHIMKB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.37, ALogP 2.24, HBA 6, HBD 4, PSA 132.8, QED 0.47
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PBEXWGCHZSTBSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.15, ALogP 4.64, HBA 9, HBD 3, PSA 86.28, QED 0.16
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)c1
InChIKey: OKYRYCAREFYSDD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.53, ALogP 3.06, HBA 5, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)no1
InChIKey: VTROJRDYPAIDOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 3.73, HBA 6, HBD 1, PSA 81.43, QED 0.81
Compound (SMILES): CN(C)C=C1C(=O)c2ccccc2C1=O
InChIKey: MVUJXFMCAICFMX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.22, ALogP 1.51, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(-c2ccccc2)n1
InChIKey: IUIJAHSUMCGBLF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 358.49, ALogP 4.4, HBA 4, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)N=C1C
InChIKey: JPDWRHMWMXWVOI-MHWRWJLKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.43, ALogP 2.56, HBA 7, HBD 2, PSA 118.2, QED 0.72
Compound (SMILES): COc1nc(-c2ccccc2)nnc1-c1ccccc1
InChIKey: YPJMIXQBDVYQRG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.3, ALogP 3.21, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCc2ccccc2)cc1
InChIKey: CGJLHFFVZYDXEY-FOCLMDBBSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.46, ALogP 5.12, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCc1ccncc1
InChIKey: FQSLWNVMZUFCGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.75, ALogP 2.74, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]1
InChIKey: WITMFKCDJGLRRA-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 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C)nc(O)c1C#N
InChIKey: RJJRKBMJIICKDK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.2, ALogP 1.14, HBA 5, HBD 1, PSA 83.21, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(F)cc1.Cl
InChIKey: ZYNJDPHUPBFHIX-QQTWVUFVSA-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 360.45, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1
InChIKey: SUKWRYQWHSYEFF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 4.89, HBA 3, HBD 1, PSA 62.4, QED 0.41
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIKey: FGOYTGPFURHLSP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.4, ALogP 1.85, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UWRMWYZDQSRRCV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.4, ALogP 2, HBA 8, HBD 1, PSA 149.75, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: ROTUDRXMXAXNGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: XPPLROHMKAFTSZ-WUKNDPDISA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 14293 nM (pChEMBL 4.840000152587891)
Descriptors: MW 302.33, ALogP 3.08, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1
InChIKey: KMHOUFSOQJOPJN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 430.9, ALogP 5.33, HBA 3, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl
InChIKey: FIBDGLKOUFQOOB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.2, ALogP 2.52, HBA 5, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YIUOCQNDNUKQFN-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.27, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIKey: QSXWYSPZLNPGFA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.38, ALogP 2.36, HBA 6, HBD 1, PSA 79.98, QED 0.65
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HYERSUVLJHMFMW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 467.6, ALogP 4.24, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: IIICXVINTTYMIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.54, ALogP 3.44, HBA 7, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: QBOLASORVWGADA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.26, ALogP 5.7, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCCC1
InChIKey: ZBJUPKBJHWBBGX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.27, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1
InChIKey: VYCFOVWEBMKFIY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.04, ALogP 4.93, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC(C)C2CCCO2)cc1
InChIKey: VZNJKBBAYIQBMP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4087.07 nM (pChEMBL 5.388999938964844)
Descriptors: MW 306.48, ALogP 4.47, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIKey: AQBLHXAPPAUPCH-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 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1snnc1-c1ccccc1
InChIKey: SPSPOWPZVGSPNH-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 331.78, ALogP 3.82, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-]
InChIKey: KQMWGMYCERRTFP-FMIVXFBMSA-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 436.42, ALogP 4.56, HBA 8, HBD 0, PSA 117.86, QED 0.23
Compound (SMILES): c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1
InChIKey: XSGUPXLAJNUKTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 3.81, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: MLAOUTBTCZMDDN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.29, ALogP 2.66, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)o1
InChIKey: QVRZMUFOHNANGY-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 212.2, ALogP 3.28, HBA 2, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1cccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c1
InChIKey: VZDDORRTNBZBBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1F
InChIKey: OINSFFBJMAWIPI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.3, ALogP 2.35, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc(O)c3nnn(Cc4ccco4)c3n2)CC1
InChIKey: HHHVTURQCNOIJO-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 473.32, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: ZBYOXWZXVBQBBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 3.86, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)N1CCOCC1
InChIKey: AFXMPUQPBNHIHU-SNAWJCMRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.3, ALogP 4.24, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1OC
InChIKey: KLTARYXREWEAKN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.8, ALogP 4.43, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccco2)[nH]n1
InChIKey: UAWKPSCIJRJUMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 4.04, HBA 3, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): Cc1cccc(C2C3=C(O)c4ccccc4C3=Nc3nn(-c4ccccc4)c(O)c32)c1
InChIKey: SNQAHNHNIPJPTK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])n1
InChIKey: XXLYGCLVXNLVGO-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 365.39, ALogP 3.97, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): CN(CC1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JFOVNJQCUHRYOI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.44, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
InChIKey: IDGKROPBCDYPCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCc3ccco3)[n+]2[O-])cc1
InChIKey: ARDPSGVCUMZREZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.29, ALogP 1.63, HBA 8, HBD 1, PSA 122.3, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-]
InChIKey: KSPNMOPONVIHLY-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 412.44, ALogP 4.17, HBA 5, HBD 2, PSA 118.77, QED 0.5
Compound (SMILES): CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: XKDSPMYCTHPOHS-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 383.75, ALogP 3.22, HBA 4, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccccc1
InChIKey: QXYORBWBBMQBNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.44, ALogP 3.39, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CN1/C(=C\C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1cc(C#CC#CCN2CCCCC2)ccc1O.Cl
InChIKey: AXURCFXFXVIKPY-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 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.34, ALogP 2.24, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1F
InChIKey: AJYULWYVAMSVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.42, ALogP 2.33, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC)s1
InChIKey: JEWDNDACCOHSDP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.36, ALogP 1.9, HBA 7, HBD 1, PSA 90.41, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1
InChIKey: PHHDSKOKBTXUMA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.49, ALogP 3.92, HBA 5, HBD 1, PSA 85.24, QED 0.5
Compound (SMILES): Cn1ccnc1-c1nc2ccccc2nc1O
InChIKey: MYRRYYMORBWNDM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.24, ALogP 1.74, HBA 5, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1ccc2ccccc2c1
InChIKey: QSHVRKJQAHHUCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.26, ALogP 3.27, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2
InChIKey: KBHLCWVDIKWPGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.39, ALogP 1.79, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)N(C)C2=S)cc1
InChIKey: XLZYLILADISGHN-WJDWOHSUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 3.59, HBA 4, HBD 0, PSA 45.92, QED 0.63
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1ccccc1
InChIKey: MMPOGQAJSXLRNV-SFQUDFHCSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.4, ALogP 5.02, HBA 3, HBD 0, PSA 36.68, QED 0.5
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1
InChIKey: NAPVQLIUCQFYCP-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.34, ALogP 0.74, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): O=C(Nc1c(C(=O)C2CC2)oc2ccccc12)c1ccc(Cl)cc1
InChIKey: RKNRIBBLARKWCU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.78, ALogP 4.93, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): CCc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: KWSUQURFQIABKR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.46, ALogP 3.07, HBA 4, HBD 1, PSA 75.6, QED 0.91
Compound (SMILES): Cl.OCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ZIRLUPGVZFLLKS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.28, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: QPWBFDBGAKUTQS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.92, ALogP 6.12, HBA 6, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc2ccccc2o1
InChIKey: BUMXSHBMVVXNRT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cn1c(NN)nc2sc3c(c2c1=O)CCC3
InChIKey: DNSALPSPBTXTOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.3, ALogP 0.77, HBA 6, HBD 2, PSA 72.94, QED 0.57