lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: MHZIWMVRYRQHPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.28, ALogP 4.78, HBA 6, HBD 2, PSA 93.46, QED 0.52
Compound (SMILES): Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: YEFHAJCOBMNTSF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  517.15 nM (pChEMBL 6.285999774932861)
Descriptors: MW 351.36, ALogP 3.66, HBA 6, HBD 0, PSA 87.26, QED 0.38
Compound (SMILES): Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12
InChIKey: LLSUIXKMOQBNQY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: YXJFLGHSXIFRDP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  334.7 nM (pChEMBL 6.474999904632568)
Descriptors: MW 404.97, ALogP 4.42, HBA 5, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)noc3C)c2C)cc1
InChIKey: PUVOJPYPQYJTFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 4.05, HBA 6, HBD 0, PSA 74.33, QED 0.5
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: IWXGMVHSTUHMRA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.54, ALogP 4.55, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1Oc1ccccc1
InChIKey: HXVFRQYCTJRNBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 296.33, ALogP 3.9, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-]
InChIKey: GIMQNYKJMCNDAX-DHDCSXOGSA-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 476.49, ALogP 1.86, HBA 9, HBD 1, PSA 156.65, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIKey: ZBFXLZDNIHCWIK-NYYWCZLTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.37, ALogP 3.89, HBA 3, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: GDLQBORHOHIEER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.95, ALogP 4.74, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12
InChIKey: NENBDFQKXWUNCK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 386.83, ALogP 4.66, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): c1coc(-c2nc3nc4ccccc4nc3n2CC2CCCO2)c1
InChIKey: CJYOGHXSGNXVLB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.35, ALogP 3.42, HBA 6, HBD 0, PSA 65.97, QED 0.58
Compound (SMILES): c1ccc2cc(OCc3nc4ccccc4[nH]3)ccc2c1
InChIKey: IOENYQZRXBUTBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: WZGYXEQKTWLZDZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 2.51, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIKey: REPLRRBUVZFLSM-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 368.37, ALogP 3.72, HBA 8, HBD 0, PSA 99.34, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21
InChIKey: MLGULMDNMSEBSV-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 410.43, ALogP 3.53, HBA 6, HBD 0, PSA 79.54, QED 0.51
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: UPLXHYOHPJCVMM-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 411.46, ALogP 1.07, HBA 8, HBD 2, PSA 110.71, QED 0.45
Compound (SMILES): NC1=CC(=O)c2cccc3cccc1c23
InChIKey: GWTHLYJSIHTVPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.22, ALogP 2.34, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: PVKTUPSPVOCINT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1
InChIKey: QIIZNHXDDPRFQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.33, ALogP 4.75, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: JIWCDSDZLKNGDM-ACCUITESSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.86, ALogP 6.02, HBA 4, HBD 1, PSA 65.61, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BJFPPILHFRTJTD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 3.08, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1
InChIKey: TUVFQDXDUQYEJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 2.52, HBA 5, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1
InChIKey: BHZUADXFFCJVJD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.59, ALogP 4.3, HBA 7, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1
InChIKey: YBPHTKMACUYNBI-RIYZIHGNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.29, ALogP 2.82, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCO)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZKYYMPZOVWWFGZ-UHFFFAOYSA-M
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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11144 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): N#CC1=C(c2ccccc2)/C(=C/c2ccccc2)OC1=O
InChIKey: PEODVUVNVGIRIB-WJDWOHSUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 273.29, ALogP 3.56, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): c1cncc(-c2nnc(-c3cccnc3)nn2)c1
InChIKey: OLXAHCQKLVGQOG-UHFFFAOYSA-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 = 14845.3 nM (pChEMBL 4.829999923706055)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): Cc1ccccc1C1=NCC(=O)N(CC(=O)NCc2ccco2)c2sc3c(c21)CCCC3
InChIKey: OGNMIHJERRUPCO-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 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): CC(=O)O.COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: RVDNVOIMMVZFMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccs3)cs2)nc1
InChIKey: LBFZDXJHGLLUAA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: DVMQPRYXQFNDLM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 6084.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.38, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIKey: IMRMESCFQPEPOQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.31, ALogP 2.61, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WWOQNJVDQYBSQU-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 275.33, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIKey: SZESRDLHBLPEJF-LDADJPATSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  43730 nM (pChEMBL 4.359000205993652)
Descriptors: MW 453.55, ALogP 3.6, HBA 8, HBD 1, PSA 76.7, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: UMGISNJCVZPSLJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2583.29 nM (pChEMBL 5.590000152587891)
Descriptors: MW 449.39, ALogP 6.42, HBA 5, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): COC(=O)/C(C(C)=O)=C(\C=C\C=C\C=C\N(C)C)N(C)C
InChIKey: MZZYBAIUIOHQLA-USJRQALFSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 292.38, ALogP 1.75, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccco1
InChIKey: JTMCJWXNGFPQOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17914.5 nM (pChEMBL 4.75)
Descriptors: MW 351.36, ALogP 3.55, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: MMYGCHWXDWRDHW-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 267.2, ALogP 1.2, HBA 8, HBD 2, PSA 132.42, QED 0.62
Compound (SMILES): COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: MZSOJYOJJGGDCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 297.34, ALogP 4.03, HBA 6, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NCEMGFAMKXNCHB-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 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N
InChIKey: FFEJFANQEWTRBW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4738 nM (pChEMBL 5.320000171661377)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(Cl)cc1
InChIKey: MXXIRNYHESNMPI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 311.78, ALogP 4.83, HBA 5, HBD 1, PSA 68.56, QED 0.7
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: GFCNEFJUJNWCDF-GFQWBHFJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.51, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): NN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: CKJIJKBWEPBBIS-GQCTYLIASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 1.35, HBA 5, HBD 1, PSA 59.47, QED 0.34
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12
InChIKey: IDCZJPWZYLBBCY-JMIUGGIZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.4, ALogP 3.33, HBA 5, HBD 0, PSA 55.09, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIKey: VCSNQZGUMMNBJW-SFHVURJKSA-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 461.52, ALogP 3.99, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGNCXAFZGQXOJZ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  25250 nM (pChEMBL 4.5980000495910645)
Descriptors: MW 380.49, ALogP 2.64, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: CDGMJSSKRJFZOY-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 408.94, ALogP 5.05, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1
InChIKey: GFHWGLZCBJSBAL-QPJJXVBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 1, PSA 70.78, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(Br)cc3)o2)N1O
InChIKey: SJQDMMADURQZHI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.22, ALogP 4.66, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: VBNCQXWZJXPJHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: JQGUZYIYLIDVLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.36, ALogP 6.47, HBA 7, HBD 2, PSA 80.05, QED 0.36
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: XVFXCHDTXGLVPB-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 334.4, ALogP 3.69, HBA 4, HBD 0, PSA 70.82, QED 0.73
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HFKZYMPEMMAFOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.69, ALogP 4.06, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LBPCDLCIQRHHJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.52, ALogP 3.54, HBA 6, HBD 1, PSA 98.08, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: ARDXTNYXOIAXHF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.41, ALogP 4.13, HBA 5, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: AEYMVOFHFPTTBG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.5, ALogP 4.28, HBA 5, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIKey: RVHLEPMIMLZTGK-UYRXBGFRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.53, ALogP 4.27, HBA 7, HBD 1, PSA 111.29, QED 0.31
Compound (SMILES): O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: STUMPUWOJMTVDV-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35894 nM (pChEMBL 4.445000171661377)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIKey: VWTBIWVLNCOIGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 5.25, HBA 8, HBD 0, PSA 64.55, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIKey: LGVPGNXEZJDHJJ-BOPFTXTBSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 14474 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.36, ALogP 3.59, HBA 5, HBD 1, PSA 62.91, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: CMIYMWHBLLWGMK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1
InChIKey: BQUMGFRLVADWIE-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 tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.14, ALogP 3.43, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12
InChIKey: LLSUIXKMOQBNQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: YXJFLGHSXIFRDP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  35920 nM (pChEMBL 4.445000171661377)
Descriptors: MW 404.97, ALogP 4.42, HBA 5, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: IWXGMVHSTUHMRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.54, ALogP 4.55, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1Oc1ccccc1
InChIKey: HXVFRQYCTJRNBG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1898.85 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.33, ALogP 3.9, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-]
InChIKey: GIMQNYKJMCNDAX-DHDCSXOGSA-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 476.49, ALogP 1.86, HBA 9, HBD 1, PSA 156.65, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIKey: ZBFXLZDNIHCWIK-NYYWCZLTSA-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 269.37, ALogP 3.89, HBA 3, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12
InChIKey: NENBDFQKXWUNCK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  4250 nM (pChEMBL 5.372000217437744)
Descriptors: MW 386.83, ALogP 4.66, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): c1coc(-c2nc3nc4ccccc4nc3n2CC2CCCO2)c1
InChIKey: CJYOGHXSGNXVLB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.35, ALogP 3.42, HBA 6, HBD 0, PSA 65.97, QED 0.58
Compound (SMILES): c1ccc2cc(OCc3nc4ccccc4[nH]3)ccc2c1
InChIKey: IOENYQZRXBUTBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: WZGYXEQKTWLZDZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 2.51, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIKey: REPLRRBUVZFLSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.37, ALogP 3.72, HBA 8, HBD 0, PSA 99.34, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21
InChIKey: MLGULMDNMSEBSV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 3.53, HBA 6, HBD 0, PSA 79.54, QED 0.51
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: UPLXHYOHPJCVMM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 1.07, HBA 8, HBD 2, PSA 110.71, QED 0.45
Compound (SMILES): NC1=CC(=O)c2cccc3cccc1c23
InChIKey: GWTHLYJSIHTVPG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 195.22, ALogP 2.34, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: PVKTUPSPVOCINT-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 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BJFPPILHFRTJTD-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 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 321.33, ALogP 3.08, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1
InChIKey: TUVFQDXDUQYEJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.37, ALogP 2.52, HBA 5, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1
InChIKey: BHZUADXFFCJVJD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.59, ALogP 4.3, HBA 7, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCO)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZKYYMPZOVWWFGZ-UHFFFAOYSA-M
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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11144 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): N#CC1=C(c2ccccc2)/C(=C/c2ccccc2)OC1=O
InChIKey: PEODVUVNVGIRIB-WJDWOHSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.29, ALogP 3.56, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): c1cncc(-c2nnc(-c3cccnc3)nn2)c1
InChIKey: OLXAHCQKLVGQOG-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 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): CC(=O)O.COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: RVDNVOIMMVZFMF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccs3)cs2)nc1
InChIKey: LBFZDXJHGLLUAA-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: DVMQPRYXQFNDLM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.38, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: UMGISNJCVZPSLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.39, ALogP 6.42, HBA 5, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccco1
InChIKey: JTMCJWXNGFPQOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.36, ALogP 3.55, HBA 5, HBD 1, PSA 77.77, QED 0.66