lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: KSHKRMFJLQWMNF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.31, ALogP 3.57, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): CC(C)CCCCCCN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OVIAQMLMUCTBFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.64, ALogP 4.01, HBA 4, HBD 2, PSA 71, QED 0.26
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: PNBKUALLLOJJCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.01, ALogP 5.17, HBA 5, HBD 1, PSA 67.48, QED 0.41
Compound (SMILES): Oc1ccccc1CNc1cccc2cccnc12
InChIKey: IBAMCOOJLVVYTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: OLIYDIWGEFYGSP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 4.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(C)cc2)cc1OC
InChIKey: ZQBVVVIJDIVSKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.54, ALogP 4.9, HBA 5, HBD 2, PSA 87.68, QED 0.4
Compound (SMILES): O=Cc1ccc2oc3nc4n(c(=O)c3c(=O)c2c1)CCCS4
InChIKey: WGKAOZLRNKSJLH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.32, ALogP 1.81, HBA 7, HBD 0, PSA 82.17, QED 0.39
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: KVDXJEFJLULSHF-OUKQBFOZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.38, ALogP 4.86, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1
InChIKey: AHKMRVDZKDJEKZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.52, ALogP 2.11, HBA 6, HBD 0, PSA 61.8, QED 0.78
Compound (SMILES): CCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: PQDLABHSQUSELB-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.46, ALogP 3.31, HBA 6, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)cc1C
InChIKey: VWPXFTDGVDDMAU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 4.6, HBA 7, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RHMSJMFRSHKEEW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 409.89, ALogP 2.78, HBA 5, HBD 1, PSA 76.07, QED 0.84
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n(C)c3ccccc3c21
InChIKey: BQHBMBRIUAUPKU-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 = 22564.08 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.38, ALogP 3.01, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21
InChIKey: JTCWCXZOGWSWIJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.46, ALogP 5.22, HBA 5, HBD 0, PSA 59.23, QED 0.41
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3cccnc23)C1c1cccnc1
InChIKey: YUEJXNGYCSYOST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.32, ALogP 2.85, HBA 5, HBD 1, PSA 84.82, QED 0.75
Compound (SMILES): Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O
InChIKey: AGJQGDJGTQPQML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.33, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: XMYNWCNTENDHAO-WAYWQWQTSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.21, ALogP 1.26, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: CCEZORMUHXOROV-FPYGCLRLSA-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 299.72, ALogP 4.29, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1
InChIKey: FUAPQTIQMIGVKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.5, ALogP 3.22, HBA 9, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: YJFXFXGJPWCQFN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.42, ALogP 2.45, HBA 5, HBD 1, PSA 100.63, QED 0.86
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIKey: XEMFSKXFWNHKIS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(-c3cccnc3SCC(=O)N3c4ccccc4CC3C)nc2c1
InChIKey: GNTORSDNBSXIGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.53, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccc(Br)o2)c1
InChIKey: ZBCDIULMPGHKDR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.26, ALogP 3.7, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccc(C)cc21.[I-]
InChIKey: ZMOLMPITKRAWST-UHFFFAOYSA-M
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 347.51, ALogP 5.41, HBA 2, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): O=C1C2C(c3ccccc3)=NN(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: MHBMGMSLBVUTMO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.41, ALogP 3.47, HBA 4, HBD 0, PSA 52.98, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O
InChIKey: PCSZMBNFDRKOBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 2.8, HBA 3, HBD 1, PSA 51.26, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1
InChIKey: RXXPQZUYIODPCX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.25, ALogP 3.96, HBA 5, HBD 1, PSA 64.09, QED 0.79
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
InChIKey: PLKLULXRWFMWEX-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1
InChIKey: VDWFWSURQARHPI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 3.84, HBA 8, HBD 3, PSA 103.59, QED 0.43
Compound (SMILES): Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: LWCSTSZSZFUHAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.23, ALogP 0.64, HBA 6, HBD 1, PSA 77.41, QED 0.71
Compound (SMILES): CC1(C)Cc2nc3oc4c(N(CCO)Cc5ccccc5)ncnc4c3cc2CO1
InChIKey: HPEURTDZYVPOEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.47, ALogP 3.62, HBA 7, HBD 1, PSA 84.51, QED 0.54
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
InChIKey: BRKQRBLCDHWCTI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.53, ALogP 5.64, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: UZMLFTYLHXDZGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.48, ALogP 2.71, HBA 6, HBD 1, PSA 59.49, QED 0.63
Compound (SMILES): CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1
InChIKey: BCLZKVFTVWRTDY-XQRVVYSFSA-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 304.19, ALogP 3.38, HBA 5, HBD 0, PSA 42.57, QED 0.75
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC1
InChIKey: ICKKHOVNAGLAJL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.52, ALogP 2.52, HBA 5, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccccc1-c1ccccc1
InChIKey: DLLDGCMBIXQKEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis 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, AID540340]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 347.37, ALogP 2.16, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21
InChIKey: OILNSNXXFWJZIO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.47, ALogP 2.78, HBA 6, HBD 0, PSA 77.32, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ZYJGLONBENFYDK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  796 nM (pChEMBL 6.098999977111816)
Descriptors: MW 436.6, ALogP 4.51, HBA 6, HBD 2, PSA 73.39, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1
InChIKey: BVJVZKQFDVHEOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.72, ALogP 2.52, HBA 4, HBD 1, PSA 77.57, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: JLKPGLWLONIGGN-SDNWHVSQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 249.32, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCCCSC3CCCCC3)CC2)cc2sccc21
InChIKey: PIQZRWDDNTVPDX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.7, ALogP 5.15, HBA 5, HBD 1, PSA 54.34, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1
InChIKey: KWHQMDCQGGHVJP-PJABCKPXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.28, ALogP 4.09, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIKey: GFBPVKIACSQGSE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.39, ALogP 3.91, HBA 6, HBD 0, PSA 75.6, QED 0.68
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: QHTKIEIVQINSJF-PJEZACDQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.33, ALogP 4.44, HBA 5, HBD 0, PSA 70.83, QED 0.4
Compound (SMILES): OCc1ccc(O)c2ncccc12
InChIKey: ZBNACESDSSHENJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 175.19, ALogP 1.43, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1
InChIKey: JERBRYIATPMHHE-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 364.4, ALogP 3.16, HBA 5, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C.[I-]
InChIKey: XOPOYECQYINKEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.35, ALogP 3.92, HBA 0, HBD 1, PSA 19.67, QED 0.46
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccn4)nc3)[nH]c2cc1C
InChIKey: DYYUAWRNKOGENE-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 12911 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.46, ALogP 4.93, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: QNSRLWXHVYCDBF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 5.57, HBA 4, HBD 0, PSA 43.32, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: RZKJJJGXPVYJKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C
InChIKey: FCJRQMCRMRWABV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: FPTRIRLZNAUFJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.39, ALogP 4.11, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: YLNHOUUJLKNPFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(F)cc1
InChIKey: ZCDIJGKQRUZYPP-LICLKQGHSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: GGELKXVVOOVMHD-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 363.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1
InChIKey: APVKJTYNBUKNKK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524.67, ALogP 4.45, HBA 7, HBD 1, PSA 91.84, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1coc(=O)c(Br)c1
InChIKey: PPNUKXVAZVXWOO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  88328 nM (pChEMBL 4.053999900817871)
Descriptors: MW 309.12, ALogP 1.73, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1C
InChIKey: HYEVYINJVDHXMC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.3, ALogP 2.35, HBA 4, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIKey: KMKGLMDJPQLHNR-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 367.17, ALogP 2.97, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc(F)cc2)c1
InChIKey: CPDHMMUOLBFROW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccco2)cc1
InChIKey: OXJJVSUMNJBHTR-RMKNXTFCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 1.64, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): CCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: RYRVQVALQWHMRK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.39, ALogP 3.18, HBA 6, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIKey: PAKZMZASZJSLLT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 2.92, HBA 5, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)CCc2ccccc2)cc1
InChIKey: OVYLJYDIBGEEID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.44, ALogP 1.96, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: MDBPWUBAVKPIAN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1
InChIKey: NGQFJEHJSIBBFM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.36, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIKey: XPVACSAPTYZVCV-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.13, ALogP 4.85, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)c2ccccc2)c2ccccc2n1
InChIKey: WMJCGMACWLYLIN-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.46, ALogP 4.9, HBA 4, HBD 0, PSA 42.85, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N.[Na+].[Na+]
InChIKey: SUXCALIDMIIJCK-DVDDBBOFSA-L
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1
InChIKey: MZBXZXGBTJLGBM-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 337.41, ALogP 3.91, HBA 7, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: HXFAERDUICXDCC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.51, ALogP 3.66, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC.Cl
InChIKey: QXXHMZLESFDKNK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 3.33, HBA 4, HBD 0, PSA 35.76, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)cc2)n1
InChIKey: LRHCORWGZWHMCH-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 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 339.8, ALogP 2.48, HBA 5, HBD 1, PSA 89.02, QED 0.86
Compound (SMILES): COc1ccc(NN/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIKey: SBMRCXHMWMVWPF-BOPFTXTBSA-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 380.4, ALogP 2.4, HBA 6, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): CCc1ccc2c(c1)c1nc(C)sc1n2CC
InChIKey: QHGDVAVJDUCAQO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.36, ALogP 4.14, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1
InChIKey: LNMRPGULDBJBFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.49, ALogP 3.49, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1
InChIKey: XXVFEJQDQAFQBT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 309.8, ALogP 4.52, HBA 5, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: FPELRVRVQZJDHZ-YPKPFQOOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIKey: OVQREBPMLKCTJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.53, ALogP 3.51, HBA 7, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): OCC1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: HIXBRALZYPDXBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.48, ALogP 4.05, HBA 3, HBD 3, PSA 47.86, QED 0.45
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1
InChIKey: SYMWRIYHMQTJMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1
InChIKey: CFLAIXWXKXQQEB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.39, ALogP 4.05, HBA 5, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC
InChIKey: YQHPOSDABMOWAK-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.37, ALogP 3.41, HBA 8, HBD 0, PSA 110.02, QED 0.34
Compound (SMILES): COc1ccc(CN(CCC(c2ccc(F)cc2)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: JNSKNTVOPPTVCX-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 479.59, ALogP 6.45, HBA 4, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(O)nc2S1
InChIKey: MTISMAGUQKTMPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.86, ALogP 3.05, HBA 9, HBD 2, PSA 105.95, QED 0.74
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: JVUSJLAVYNYOBV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.41, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: RCSINHHQJFROGR-ZHACJKMWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)c(F)c2)C(=O)N(C)C1=O
InChIKey: JNYSLUXBRAJIRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.78, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC
InChIKey: KJFHJZMOFADPOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PXEAWBCDHQZUQK-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 342.46, ALogP 3.15, HBA 4, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): Cc1nc(N)sc1N=Nc1ccc(Br)cc1
InChIKey: CLMHKUIJZLOVDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.18, ALogP 4.21, HBA 5, HBD 1, PSA 63.63, QED 0.84
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(C)cc1
InChIKey: TYVJSAXUBHZRDD-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 309.39, ALogP 4.01, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)OCc3ccccn3)o2)cc1
InChIKey: VAMMELHNLPVAGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.37, ALogP 4.01, HBA 6, HBD 0, PSA 70.79, QED 0.57