lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C
InChIKey: RWMRJYIRDROENV-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 409.27, ALogP 3.51, HBA 7, HBD 1, PSA 90.02, QED 0.65
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: DWHCUASDNUNYKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.36, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)cc1
InChIKey: QLECYKQCKALBFV-LFIBNONCSA-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 332.36, ALogP 4.7, HBA 5, HBD 1, PSA 67.85, QED 0.75
Compound (SMILES): CCN(CC)C(=O)COc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: OKKIBJUTCGXOCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.36, ALogP 3.3, HBA 5, HBD 0, PSA 72.89, QED 0.69
Compound (SMILES): CCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-].[Na+]
InChIKey: WDRHCOWTQXVDMV-DZOOLQPHSA-M
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.5, ALogP 3.5, HBA 5, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIKey: AWMRTMAWOOHNGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.23, ALogP 5.27, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12
InChIKey: DDQDAAIGJSRNPU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.43, ALogP 4.2, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: YAWISMKQAPRZFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 4.01, HBA 5, HBD 1, PSA 85.09, QED 0.72
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c1
InChIKey: ISGFJSJTEUWYQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-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 589.9
Compound (SMILES): COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: WWARKSPXYUHONM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.38, ALogP 2.61, HBA 8, HBD 1, PSA 105.4, QED 0.41
Compound (SMILES): CCN(CC)c1nc(N)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ITMIGHGHINZPRM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.84, ALogP 1.75, HBA 7, HBD 2, PSA 114.1, QED 0.81
Compound (SMILES): FC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccccc1
InChIKey: WPOSWNNUUORXGD-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.33, ALogP 2.74, HBA 7, HBD 0, PSA 72.62, QED 0.71
Compound (SMILES): COc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIKey: MZUPQRLJIUUCQT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.42, ALogP 3.15, HBA 8, HBD 0, PSA 82.52, QED 0.4
Compound (SMILES): CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIKey: HYFFAJVZLXGFRB-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 278.69, ALogP 2.86, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): O=C(Cn1cc(SCc2ccc(F)cc2)c2ccccc21)N1CCOCC1
InChIKey: YGJMZBCGHKUKNX-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 384.48, ALogP 3.93, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): c1csc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIKey: PHUKLCJWJNHMFU-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 300.39, ALogP 5.6, HBA 2, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c(C)cc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: BFMZDHYCAYZMNW-IZCOPSDLSA-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 447.99, ALogP 3.06, HBA 5, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIKey: PZHGPUCWQNDUHH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.38, ALogP 3.28, HBA 4, HBD 0, PSA 53.75, QED 0.78
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccco3)ccc2O1
InChIKey: XEYQQLDFDXCYJJ-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 433.46, ALogP 3.47, HBA 7, HBD 1, PSA 97.8, QED 0.57
Compound (SMILES): Cc1ccc2c(CC(=O)OCn3nnc4ccccc4c3=O)coc2c1
InChIKey: NPTPEMFVHJHOGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.35, ALogP 2.59, HBA 7, HBD 0, PSA 87.22, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: UFSABVPRBSDFAW-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 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)n3C)c(=O)n2c1
InChIKey: QJYAFSYCZBVBMD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 1.4, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2coc3cc(OC)ccc23)c1
InChIKey: HVAQIORIMRNQHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.35, ALogP 3.41, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: DQUOVGCMDJAYAL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.5, ALogP 3.03, HBA 7, HBD 2, PSA 96.03, QED 0.48
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: JHAMGSJDLVIXQK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6468 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.47, ALogP 4.52, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): C/C(=C/c1oc2ccc(O)cc2c1[N+](=O)[O-])N(C)C
InChIKey: MCMIIAYTZSTANM-VURMDHGXSA-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 262.27, ALogP 2.97, HBA 5, HBD 1, PSA 79.75, QED 0.68
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: BRRJIEYERFLKTI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.33, ALogP 3.46, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1
InChIKey: RGBJBOSPWQWTMB-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 451.57, ALogP 3.46, HBA 6, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)c1
InChIKey: XVLYZGWQRQMPJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 3.4, HBA 5, HBD 3, PSA 117.36, QED 0.53
Compound (SMILES): COC(=O)[C@]12OC[C@]34C([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24
InChIKey: YLWQKYSDNGHLAO-GJIHPGTBSA-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 438.43, ALogP -1, HBA 10, HBD 4, PSA 159.82, QED 0.37
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)CC1
InChIKey: CYMDEBLMJOLOBJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.47, ALogP 3.54, HBA 5, HBD 0, PSA 76.13, QED 0.63
Compound (SMILES): O=C(NNc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIKey: MAPXRAPQHDKUQF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.22, ALogP 3.92, HBA 5, HBD 2, PSA 67.16, QED 0.69
Compound (SMILES): CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIKey: DBOHWMPKJCJANT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 211.26, ALogP 2.51, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)cnc2cc3c(cc12)OCO3
InChIKey: RMXHLEDDJIDKFQ-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 360.2, ALogP 4.81, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3C)o2)c1
InChIKey: FGFLPOXXMOWIEM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 4.5, HBA 5, HBD 2, PSA 111.63, QED 0.56
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccc1O
InChIKey: DOKKOHFIDLWGES-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7631 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1
InChIKey: QTDVZSVRYIDDQL-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.31, ALogP 2.24, HBA 7, HBD 2, PSA 97.99, QED 0.82
Compound (SMILES): Cc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: VUYZLJXVNMVIBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: BZEFKMKJXDVVLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 4.31, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12
InChIKey: GSSXMQQLWQVGNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.45, ALogP 3.57, HBA 6, HBD 0, PSA 80.75, QED 0.5
Compound (SMILES): CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1cccs1
InChIKey: NHQIKFPAGQAAJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 1.96, HBA 4, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2
InChIKey: ZFWPAWJNAALZPS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.59, ALogP 4.99, HBA 7, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C=C2/CCc3ccccc3C2=O)cc1
InChIKey: OFJGCFGXTCAJNK-VBKFSLOCSA-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 292.33, ALogP 3.82, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): COc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: ZUOJDGNTJMMYCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc32)cc1
InChIKey: FXWBMOANWZBSAA-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 460.55, ALogP 4.08, HBA 4, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2Cl)s1
InChIKey: IRQOIZZTORKYAG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6773 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.24, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC2CCCCO2)s1
InChIKey: WWZSUUWEGNXGHP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.47, ALogP 4.25, HBA 6, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: MUVSMNVNXKMPGC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 50490 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O
InChIKey: OWBQGZHQCUBQSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.31, ALogP 2.8, HBA 3, HBD 2, PSA 63.98, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(OC)ccc3nc1-2
InChIKey: KWDINETZVVREQJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 3.25, HBA 4, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): Cc1cccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)c1
InChIKey: LWURLRWCYLHVRH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.39, ALogP 4.24, HBA 5, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1
InChIKey: VVSUPVBDQDOEAP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 4.35, HBA 6, HBD 2, PSA 107.87, QED 0.43
Compound (SMILES): Cc1ccc2occ(CC(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)c2c1
InChIKey: NXOCPRLKUYFUQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.87, ALogP 5.76, HBA 3, HBD 0, PSA 46.59, QED 0.42
Compound (SMILES): CCOc1cccc(-c2cc(O)[nH]n2)c1
InChIKey: DAMLLBOPRSKKLY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 204.23, ALogP 2.18, HBA 3, HBD 2, PSA 58.14, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: TZCJCJPQSBXXEG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.79, ALogP 4.49, HBA 4, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: PARPWJYUKQIGHB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.39, ALogP 4.21, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(Cc3ccccc3)CC2)c1
InChIKey: MMIVEZDJGWJOOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 375.52, ALogP 4, HBA 4, HBD 1, PSA 41.29, QED 0.71
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-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 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2)c1C
InChIKey: MBGJCPFICKYQPF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12
InChIKey: NGXPYAVHTWHOGY-HNNXBMFYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 66311.6 nM (pChEMBL 4.179999828338623)
Descriptors: MW 367.5, ALogP 3.72, HBA 7, HBD 1, PSA 69.1, QED 0.53
Compound (SMILES): O=C(Nc1cccs1)NC1CCCC1
InChIKey: WFFVXGPWQYAMOX-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 210.3, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIKey: RYJPTMBHRBJJPC-IZZDOVSWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.32, ALogP 1.9, HBA 8, HBD 1, PSA 127.05, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: LRGUOBULPJJNAP-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 343.43, ALogP 2.67, HBA 5, HBD 0, PSA 54.78, QED 0.86
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
InChIKey: MESADALDHZDWFQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1n[nH]c(NC(=O)/C=C/c2ccccc2)n1
InChIKey: PYAVLKPKMQHZNE-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.25, ALogP 1.77, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC
InChIKey: CEDINFOMXSQPIQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CCN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(CC)C1=S
InChIKey: QWQLNHYQRDGGMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.49, ALogP 1.81, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccco1
InChIKey: CXAHONMBMUYUDI-GQCTYLIASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.27, ALogP 2.34, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1
InChIKey: WMGRMVKKNJXQDA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1
InChIKey: NYLLJJJIWQOELJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.53, ALogP 4.76, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1
InChIKey: MZGWFOJGTTVLQX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 263.3, ALogP 3.33, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIKey: VMPTVFSLZLVKBC-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 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.51
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1
InChIKey: QHTWBPLMIIYCKC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N=C(NOC(=O)CCC1CCCCC1)c1ccccn1
InChIKey: OIHOLXMFCJPOMR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 275.35, ALogP 2.82, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: MMRJQIQJHVBVQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.39, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: JETUPENNJQBNKK-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 376.42, ALogP 3.49, HBA 6, HBD 0, PSA 75.61, QED 0.54
Compound (SMILES): CCSc1nc(-c2ccco2)ccc1C#N
InChIKey: DDZYTAFAGOAYQQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.29, ALogP 3.33, HBA 4, HBD 0, PSA 49.82, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccc2nsnc12
InChIKey: UFOIJEIIDTVUNO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: ZFFWPWYTIOOOAS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: GLXMAHSYKIYTES-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.37, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIKey: BYOCOYUOOYDABR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 2.9, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: CTZNNTAZEWPSFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ccc(SCC)nn2)cc1
InChIKey: QMBDPLBHRBIGET-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 3.65, HBA 4, HBD 0, PSA 35.01, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1
InChIKey: KALYNDCGLCYRDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.73, ALogP 3.3, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3[nH]c(=O)c(C)c3C)n2)cc1
InChIKey: CHBYZRJINZCOBD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.47, ALogP 3.47, HBA 9, HBD 3, PSA 118.98, QED 0.41
Compound (SMILES): COc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIKey: CIUYXQBWHOLYJI-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 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): C[C@@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]23[C@@H]2O[C@H](C)C(C4=C2[C@@H](O)[C@H]2O[C@@H]2C4=O)[C@@H]13
InChIKey: HJZHVRIBNUVKQX-QCMSQJJFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.37, ALogP -0.97, HBA 8, HBD 2, PSA 118.12, QED 0.51