lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(Cl)cc1Cl
InChIKey: ZYKMDVOBBVAGLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.29, ALogP 5.15, HBA 3, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ABSLQDXAASBDEB-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 416.57, ALogP 4.49, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O
InChIKey: WKKLXYJSYPCFFA-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 499.62, ALogP 2.04, HBA 7, HBD 2, PSA 134.29, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1
InChIKey: ZLBOSXQNBMOMQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 3.05, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: OHSOARUQCSXVOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.49, ALogP 3.89, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIKey: JFBIRMIEJBPDTQ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1
InChIKey: TYDXTZOUGWPWNR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.46, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: HQARCOHKWYFFES-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 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1C
InChIKey: FWYHHPLEYKOVAY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1
InChIKey: BPRRZEZHYSNLQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: JALSWMOMPNKHAI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.65, ALogP 3.85, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1
InChIKey: XTENZWZDTHEQSI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.38, ALogP 4.11, HBA 6, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C
InChIKey: YRQJWUOJVVUYMP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.46, ALogP 3.63, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: JUCVXJCJKICIPV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 2.47, HBA 4, HBD 2, PSA 81.58, QED 0.74
Compound (SMILES): COc1cccc(COc2ccccc2C2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccncc2)c1
InChIKey: QAQDLTKMNBRVDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.42, ALogP 5.34, HBA 6, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): COc1ccc(CCC(=O)NCCc2cn3c(C)csc3n2)cc1
InChIKey: MNLVSRGNXRZDSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.45, ALogP 3, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: JJQKBCIECKEMBR-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 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Cc1cc(NC2CCCCC2)nc2ccccc12
InChIKey: WGNXEDUAEMATKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 240.35, ALogP 4.29, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: SPUVKXWSUFVBIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.89, ALogP 6.07, HBA 4, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CCN=C(S)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: RQNOMOCBZIQAHH-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 352.46, ALogP 3.64, HBA 4, HBD 2, PSA 61.61, QED 0.42
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccc(F)cc1
InChIKey: OSIXPKNHIKVRFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 3.71, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cn1nnnc1SCCNCc1ccc(OCc2ccccc2Cl)cc1
InChIKey: PZAROBHIXXAXDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): CCc1ccccc1N=C(S)NN
InChIKey: CVYAVYZOGZJQHT-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 195.29, ALogP 1.63, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): Cc1nc2n(n1)C(c1ccccc1)C1=C(O)CC(c3ccco3)CC1=N2
InChIKey: XQGMEKZBGZRBBF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.39, ALogP 4.24, HBA 6, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1
InChIKey: FUISXRFBUPWFRQ-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 472.55, ALogP 5.42, HBA 8, HBD 1, PSA 81.66, QED 0.29
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: KYQNBWRUUUOAIA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: FFZZWNULPJNLBS-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 490.61, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: SXEBXUSHYQFNOY-FLGOTCTISA-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 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: VNDZMSRQSGKBEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C
InChIKey: DQDWXSMPBSHIDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.21, ALogP 3.76, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1
InChIKey: CSPSIXJFRVUISS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 3.35, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: TVTTUIXLOHKOCR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.59, ALogP 3.96, HBA 7, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): Clc1ccc(C2=NN=C(NCc3ccccc3)SC2)cc1
InChIKey: CJGBRXOTEVOKSG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.83, ALogP 3.94, HBA 4, HBD 1, PSA 36.75, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCc4ccccc43)CC2)cc1
InChIKey: KRQIHWBGPUIWED-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.57, ALogP 2.67, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)ccc21
InChIKey: KTXBWKCTNNCWOG-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 461.54, ALogP 3.11, HBA 8, HBD 1, PSA 110.85, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: RAJVKJIQBKUTFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 1.86, HBA 7, HBD 0, PSA 90.21, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(C(=O)N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: DMXRGUZEASKPKY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.56, ALogP 5.14, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): Fc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XPIKBTUVNZPCKX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.3, ALogP 4.48, HBA 4, HBD 1, PSA 42.47, QED 0.61
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NCc3cccnc3)c(=O)c2cc1OC
InChIKey: XCTKPJGWGNXGCU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 0.81, HBA 7, HBD 2, PSA 115.31, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(F)cc1
InChIKey: IXSYHUXKCSQCHL-RMKNXTFCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C/c1cccs1
InChIKey: IJDVDZUKMOBGCV-FMIVXFBMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.38, ALogP 3.83, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC
InChIKey: HACLGAXVNPAGBB-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 384.48, ALogP 3.29, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1
InChIKey: UPEYSALMABSIQR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.22, ALogP 1.47, HBA 7, HBD 0, PSA 83.04, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: IANMKPUSRJIMDJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.54, ALogP 5.29, HBA 7, HBD 2, PSA 103.54, QED 0.38
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: SNPPCSIYVHPCCW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6085 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.83, ALogP 3.15, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): COc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: VLJDUYMLWQZMGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.45, ALogP 3.13, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CC1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2[N+](=O)[O-])CC1
InChIKey: QVBAQHGBYLROFX-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.47, ALogP 3.03, HBA 7, HBD 3, PSA 167.15, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: DISBFDYIBYWYJZ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.23, ALogP 1.29, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIKey: DCASAJHKWBVVMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 4.36, HBA 6, HBD 2, PSA 96.74, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C
InChIKey: MJOQUPBJAFHXSW-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 326.4, ALogP 1.99, HBA 6, HBD 0, PSA 52.29, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1
InChIKey: QQGODVKWYWTJIR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.39, ALogP 2.9, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): Cc1ccc(-c2cnc(-c3ccncc3)o2)cc1
InChIKey: DKOMHWUGLNQZPW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=NC4C1C2CC35
InChIKey: XUFZCDNDAPCEKP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.41, ALogP 0.88, HBA 8, HBD 2, PSA 142.57, QED 0.29
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCCN1CCOCC1
InChIKey: KKQOXIOQUVUUIJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.38, ALogP 1.89, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIKey: ABYNBCNJVIBURA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
InChIKey: DUBNHZYBDBBJHD-UHFFFAOYSA-L
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: QOOKXPHENYJYSD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.58, ALogP 4.73, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): Oc1ccc(CN2CCCCC2)c2cccnc12
InChIKey: LZFBSWZQNARANH-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.32, ALogP 2.93, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(F)c2)cc1
InChIKey: XAPSHNNUKFNVGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.42, ALogP 4.74, HBA 5, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)OC1CCC2CC1CCC2OC(=O)Nc1ccccc1
InChIKey: ZDOATINBKFYDSR-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 394.47, ALogP 5.43, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIKey: OQBFRSVAQKNPAW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  530 nM (pChEMBL 6.276000022888184)
Descriptors: MW 260.31, ALogP 3.1, HBA 4, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc3c4ccccc4c(C)nn23)c1
InChIKey: AEEYUUOMKSZOEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 3.21, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIKey: INXGQZGQVLGBLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.73, ALogP 5.31, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc3c[nH]nc3c2)C(=O)c2ccccc21
InChIKey: NYOUWELKHWCYQM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 323.74, ALogP 3.5, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MGHRGGHCCMMDND-ONEGZZNKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.48, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.39
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: TYLRUVIEZBZHEU-WZHMAMEKSA-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 433.96, ALogP 2.76, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Cl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCl)CC1)c1ccccc1S2
InChIKey: KGXTXMNKUAOQHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.98, ALogP 5.55, HBA 4, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1
InChIKey: DGHNJYFIBSFUOC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.5, ALogP 3.52, HBA 8, HBD 2, PSA 115.46, QED 0.32
Compound (SMILES): COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1
InChIKey: TUGABTLPPLKZHC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): COc1ccc(Oc2nccc(-c3ccc(F)cc3)c2C#N)cc1
InChIKey: FKTRMFRXCBTNBD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.32, ALogP 4.56, HBA 4, HBD 0, PSA 55.14, QED 0.71
Compound (SMILES): Cc1cc(SCC(=O)NN)c2cc(Br)ccc2n1
InChIKey: IQGKJOGMRGACFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.22, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): Cl.Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: VBAFHESUNIEPDS-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 234.28, ALogP 2.16, HBA 5, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)o1.Cl
InChIKey: DLKRCLMWGBCNOC-RSGUCCNWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.32, ALogP 3.68, HBA 4, HBD 1, PSA 78.92, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)c1ccco1
InChIKey: YCDOGXXXWOHZDQ-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 303.27, ALogP 1.86, HBA 6, HBD 1, PSA 94.84, QED 0.85
Compound (SMILES): CCCC(NCC(O)COc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: AGQLYJCLKLLNDY-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 > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 375.51, ALogP 5.22, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C(O)/C=C/c1ccccc1
InChIKey: FXQYSNXQELVSLT-DFQUBZKKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.38, ALogP 2.83, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)c1nc2cc3ccccc3cc2[nH]1
InChIKey: YOKIMVCPSCPKMH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.28, ALogP 3.84, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)o1
InChIKey: XYRDNQOCDBOFKP-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 383.21, ALogP 4, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: XFFICXYXRPWXGZ-NMIHRBCNSA-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 428.42, ALogP 3.69, HBA 5, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4c(C)noc4C)nc4ccccc34)c2c1
InChIKey: FIPOSBQHEUPAMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 5.05, HBA 6, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: WGLKQQQZZITIOE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.5, ALogP 1.06, HBA 7, HBD 0, PSA 98.45, QED 0.55
Compound (SMILES): CCCCNC(=O)c1nc2ncc(Br)cn2n1
InChIKey: JLMQRENHYJDESF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.14, ALogP 1.42, HBA 5, HBD 1, PSA 72.18, QED 0.87
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1Cl)c1ccco1
InChIKey: ZDVWKSPXFRCDPN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.8, ALogP 4.5, HBA 4, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1cc(Cl)ccc1Cl
InChIKey: CORSDGSRFDAWIN-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 28830 nM (pChEMBL 4.539999961853027)
Descriptors: MW 501.37, ALogP 4.36, HBA 7, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: MVHVAAATZDWQPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.31, ALogP 3.94, HBA 5, HBD 1, PSA 76.13, QED 0.63
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2ccc3cccnc3c2O)cc1
InChIKey: RVEFWDFDCPPOIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 3.81, HBA 4, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): Fc1ccc(COc2ccc(-c3nnco3)cc2)cc1
InChIKey: AHRQHVUNXUABDL-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 270.26, ALogP 3.45, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1
InChIKey: UXAPDUYGWUVEAS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.62, ALogP 5.63, HBA 3, HBD 2, PSA 56.84, QED 0.38
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])c1OC
InChIKey: YZRMAMBXGOHHNC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 399.4, ALogP 3.06, HBA 8, HBD 1, PSA 137.71, QED 0.6
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)c[nH]c1C
InChIKey: YWKUHQWROJZBHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.75, ALogP 3.74, HBA 2, HBD 1, PSA 42.09, QED 0.87
Compound (SMILES): O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1
InChIKey: JUFXMFQBXYJNCC-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 338.26, ALogP 5.02, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: GYRSZDSGXIHODI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.89, ALogP 3.68, HBA 7, HBD 0, PSA 63.91, QED 0.53