lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-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 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-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 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 4238 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 3492 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(C(N)=O)cc1
InChIKey: CRUXKDXFBYKRQL-OVCLIPMQSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.32, ALogP 2.91, HBA 3, HBD 1, PSA 55.45, QED 0.83
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(C(N)=O)cc1
InChIKey: CRUXKDXFBYKRQL-OVCLIPMQSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.32, ALogP 2.91, HBA 3, HBD 1, PSA 55.45, QED 0.83
Compound (SMILES): Clc1cccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)c1
InChIKey: GZHUTUPYJRWESG-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 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 403.73, ALogP 6.07, HBA 3, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: VERKYIGIGBTEKR-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39836 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.51, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: OLZBDCDXDLBQDZ-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(O)nc1C
InChIKey: KUQUTKBZWBTUQX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  797.7 nM (pChEMBL 6.0980000495910645)
Descriptors: MW 328.37, ALogP 2.76, HBA 5, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: PATUWEHBWIHTJP-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 478.04, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VUFSCCUVWGRJFJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccnc1)c1ccco1
InChIKey: WHBCRYGEYLKMGQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 1, PSA 83.64, QED 0.7
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)C1COc2ccccc2O1
InChIKey: BVMZJZBZHLFYBC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 346.8, ALogP 3.73, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCc2ccccc2C1
InChIKey: LMCNJPGDPPIFHB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3740 nM (pChEMBL 5.427000045776367)
Descriptors: MW 313.31, ALogP 1.34, HBA 5, HBD 0, PSA 85.45, QED 0.63
Compound (SMILES): COc1ccccc1-c1c[nH]c(C(O)c2cc(Cl)cc(Cl)c2)n1
InChIKey: HFUGTBVUFJILEP-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3260 nM (pChEMBL 5.486999988555908)
Descriptors: MW 349.22, ALogP 4.47, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): COc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1
InChIKey: NDOMPKLQTJRWHZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 26329 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.38, ALogP 2.86, HBA 6, HBD 0, PSA 66.97, QED 0.74
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: DBNWVQPFPZLILT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 469.93, ALogP 1.58, HBA 8, HBD 2, PSA 119.43, QED 0.48
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: XJDROCPAEDANPH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 344.87, ALogP 5.6, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): NC(=S)NN=Cc1nccc2c(N)cccc12
InChIKey: MLTULNASULCZLR-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 245.31, ALogP 0.98, HBA 4, HBD 3, PSA 89.32, QED 0.32
Compound (SMILES): CC1(C)CN(c2cccc(C#N)c2)C1=O
InChIKey: JBEMABAJEAKDHN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 200.24, ALogP 1.93, HBA 2, HBD 0, PSA 44.1, QED 0.65
Compound (SMILES): CN(C)CCNc1cccc2sc3ccc(O)cc3c(=O)c12
InChIKey: LIXQKVJTQBUEPZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  37800 nM (pChEMBL 4.422999858856201)
Descriptors: MW 314.41, ALogP 3.09, HBA 5, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3C)cc2C(=O)O)on1
InChIKey: AWOAODOYKOSXQT-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 = 29738 nM (pChEMBL 4.53000020980835)
Descriptors: MW 311.34, ALogP 3.16, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1
InChIKey: CMHQMPIBGIJPST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 20670 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.79, ALogP 2.53, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1
InChIKey: FXNDVOFQXPNXIJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 501.05, ALogP 4.21, HBA 5, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ncn2c1c(O)nc1ccc(Br)cc12
InChIKey: LBGVVZUHIZNCDG-KRWDZBQOSA-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 511.38, ALogP 4.03, HBA 7, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1
InChIKey: XUPPGDQYYBOGCG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cccnc1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: SHDOWDKRLICSAH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89163 nM (pChEMBL 4.050000190734863)
Descriptors: MW 518.87, ALogP 6.04, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)c4ccc(Cl)cc4)sc3c2)nnc1-c1ccc(N)cc1
InChIKey: ZHTRHPAXSGECDV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 581.15, ALogP 6.03, HBA 10, HBD 2, PSA 115.79, QED 0.12
Compound (SMILES): CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C)C(=O)c1ccncc1
InChIKey: IKJFCQSUXYLNRY-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 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.45, ALogP 5.17, HBA 5, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): CCN(CC)c1cc(C)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PHYAUTUZNIVEMO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  7540 nM (pChEMBL 5.123000144958496)
Descriptors: MW 214.31, ALogP 3.39, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1
InChIKey: MAKFPPUUOOTNOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.38, ALogP 3.16, HBA 8, HBD 0, PSA 103.76, QED 0.49
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1
InChIKey: AZUCUPGXGUBONN-FXBPSFAMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 454.62, ALogP 4.26, HBA 5, HBD 1, PSA 60.85, QED 0.45
Compound (SMILES): Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)c2c(C)cc(=O)oc2c1
InChIKey: HDQRFBMYMHKOKC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 388.46, ALogP 2.02, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(O)CCCC2=N1
InChIKey: BZBBBWGJKUVFCB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 469.92, ALogP 4.98, HBA 7, HBD 1, PSA 98.33, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: HCEQQBGGYWDSEA-CXUHLZMHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 265.27, ALogP 3.83, HBA 3, HBD 1, PSA 71.29, QED 0.44
Compound (SMILES): OCC1OC(n2cnc3c(O)nnnc32)C(O)C1O
InChIKey: LSMBOEFDMAIXTM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 269.22, ALogP -2.46, HBA 10, HBD 4, PSA 146.64, QED 0.47
Compound (SMILES): OC(c1ccccc1)(c1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F
InChIKey: XRSSWDIQHUNZKS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 369.8, ALogP 5.26, HBA 3, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Br.CCOC(CN=c1nc(N(C)C)ss1)OCC
InChIKey: SIYSFFBXOZNARK-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  40400 nM (pChEMBL 4.394000053405762)
Descriptors: MW 277.42, ALogP 1.57, HBA 7, HBD 0, PSA 46.95, QED 0.56
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O
InChIKey: YELNBVAXGMMHOC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  20141 nM (pChEMBL 4.696000099182129)
Descriptors: MW 370.23, ALogP 1.15, HBA 7, HBD 2, PSA 102.9, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: JWLHWSQHXASUSQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 515.61, ALogP 4.77, HBA 6, HBD 1, PSA 92.09, QED 0.43
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)NNc1cc(Cl)ccc1Cl
InChIKey: NALJDFZOTNPXHS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.27, ALogP 3.94, HBA 4, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: VETCFLQKOPQYFC-DNTJNYDQSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 297.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 379.38, ALogP 1.6, HBA 9, HBD 3, PSA 152.9, QED 0.35
Compound (SMILES): CCOC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(=O)OCC)cc2)cc1
InChIKey: JMDVFPIEPLKQCX-UHFFFAOYSA-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  31780 nM (pChEMBL 4.498000144958496)
Descriptors: MW 388.38, ALogP 4.4, HBA 7, HBD 2, PSA 112.19, QED 0.56
Compound (SMILES): C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1
InChIKey: OKECOQXZDYTJJU-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 372.49, ALogP 3.11, HBA 6, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(Br)c1
InChIKey: ZXIIQHZLCAKOJT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.35, ALogP 3.99, HBA 4, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC
InChIKey: JXGLPSJPWFLICW-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.99, ALogP 4.39, HBA 7, HBD 3, PSA 107.73, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: ODFCIRUTZBBESE-NTCAYCPXSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChIKey: YLPGTOIOYRQOHV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.85, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c(OC)c1
InChIKey: DYQNMTADNAMQLP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.38, ALogP 4.25, HBA 8, HBD 1, PSA 82.3, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc(Cl)c1O
InChIKey: LAPZBEFOWGRXEN-WYMPLXKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  30380 nM (pChEMBL 4.517000198364258)
Descriptors: MW 534.93, ALogP 4.3, HBA 9, HBD 4, PSA 180.46, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccncn2)c([N+](=O)[O-])c1
InChIKey: SLHSCOLZKJZFFU-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49722 nM (pChEMBL 4.302999973297119)
Descriptors: MW 278.25, ALogP 2.44, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)nc12
InChIKey: ZDQMNOZEAUXZKM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.57, ALogP 4.12, HBA 6, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OCRQLFGMFOCUGC-WOJGMQOQSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 313.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)c1
InChIKey: CAKHBICIDRAWDR-CCEZHUSRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1
InChIKey: PTUJECVYMIOYMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 287.79, ALogP 3.06, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12
InChIKey: DZMMIGSNRKYRLW-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  15260 nM (pChEMBL 4.815999984741211)
Descriptors: MW 486.58, ALogP 2.09, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): Cc1ccc2nc(N3CCCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: RFPBANLPBMRWOM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 254.38, ALogP 4.23, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1
InChIKey: QPGNQMAWRUPJPY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): CC(=NNC(=S)Nc1ccccc1)c1ccccn1
InChIKey: VHVSCHSQNUUXNS-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 270.36, ALogP 2.79, HBA 3, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): Cc1cc(O)ccc1Nc1cc(-c2cccc(N(C)C)c2)ncn1
InChIKey: WMJMKQUQNODCMX-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 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 320.4, ALogP 3.97, HBA 5, HBD 2, PSA 61.28, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)c(C)c1
InChIKey: UCQDGIAMJWQYJU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 299.4, ALogP 4.66, HBA 4, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: QVNLVYBXENXEKI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.76, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)NCCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: DRBMHHCEDDXGEL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 3.96, HBA 5, HBD 2, PSA 87.04, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: JQYZUBAEVQIUDP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  23100 nM (pChEMBL 4.636000156402588)
Descriptors: MW 266.27, ALogP 3.85, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: BLJSHJHZVKHXKZ-DHZHZOJOSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CC(C)CC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(Cl)ccc1c2=O
InChIKey: OAZWHDQIXVEXEB-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.9, ALogP 5.02, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: BFQNWOXYANJSQB-FXABVQRQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P55213
Assay: PUBCHEM_BIOASSAY: Apoptosis Measured in Cell-Based System Using Plate Reader - 2061-02_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435007]
Measurement: AC50 = 80220 nM (pChEMBL 4.099999904632568)
Descriptors: MW 599.71, ALogP 2.53, HBA 9, HBD 2, PSA 143.3, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)N2[C@H]3CC[C@@H]2C=C(c2ccc(F)cc2OCc2ccccc2)C3)cc1OC
InChIKey: FCEFXWQUCJCCDN-RPBOFIJWSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2303 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.59, ALogP 5.95, HBA 4, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: ATFWUWMCCYSVTG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 549.74, ALogP 4.72, HBA 6, HBD 0, PSA 88.4, QED 0.41
Compound (SMILES): CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: WUQOXZUTRGGMCG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 429.95, ALogP 5.65, HBA 6, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O
InChIKey: BDZXWMZQBJFLSO-UNVFRBQDSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  1329 nM (pChEMBL 5.875999927520752)
Descriptors: MW 513.64, ALogP 3.79, HBA 6, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): C=CCOc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIKey: RJCQSJXJWINFRH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  14170 nM (pChEMBL 4.848999977111816)
Descriptors: MW 369.3, ALogP 2.83, HBA 4, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: QKJCXMSHALVODL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 515.6, ALogP 3.98, HBA 11, HBD 1, PSA 103.35, QED 0.38