lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)cc1
InChIKey: QOGTVSLRCXZCNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.56, ALogP 2.95, HBA 8, HBD 1, PSA 116.96, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: PFTNYGXOEAEAID-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.52, HBA 5, HBD 2, PSA 85.25, QED 0.64
Compound (SMILES): CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: LPYIGKHKQBNYRP-DLBZAZTESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.4, ALogP 2.41, HBA 6, HBD 1, PSA 113.77, QED 0.89
Compound (SMILES): CCn1c(C)cc(=S)c2ccccc21
InChIKey: YKLVWFGFWFDDQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.31, ALogP 3.7, HBA 2, HBD 0, PSA 4.93, QED 0.64
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: MLHAYSJHCPVGKV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.43, ALogP 3.67, HBA 7, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)CSc4ccccc4)cc3)nc2c1
InChIKey: OEOSEBFAZSNGNI-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 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XZTHDYTWCKVIQR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 433.58, ALogP 4.3, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Nc1nc(C2CC2)c(Sc2sc(N)nc2C2CC2)s1
InChIKey: SEUQSBBGEOQXPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.47, ALogP 3.67, HBA 7, HBD 2, PSA 77.82, QED 0.9
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccncc4)C3)CC2)cc1
InChIKey: ZTSIRRAKTZUAOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: PMQPWUPXHSFOLR-NMMRILNBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.62, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): Cl.O=C(c1ccccc1)C(CCC(CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1
InChIKey: JZMVFJHVZGXGFM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.61, ALogP 3.43, HBA 6, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: ZWEGZPBSFZHQBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 2.85, HBA 8, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(CN2N=Nc3ccccc3S2(=O)=O)cc1
InChIKey: LSHDZDBLOAGRBW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.43, ALogP 4.19, HBA 4, HBD 0, PSA 62.1, QED 0.83
Compound (SMILES): Nc1nc2ccc(N3CCOCC3)cc2s1
InChIKey: JDHQHFVILFUOFG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7660 nM (pChEMBL 5.116000175476074)
Descriptors: MW 235.31, ALogP 1.72, HBA 5, HBD 1, PSA 51.38, QED 0.82
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c1c(-c1ccccc1)c(-c1ccccc1)c(-c1ccccc1)c2-c1ccccc1
InChIKey: BMASRXKWMMABRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.7, ALogP 10.33, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1C(=O)NC3(CCc4ccccc43)C1=O)oc1ccccc12
InChIKey: IMYGPCCRJQSNBJ-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 > 64554 nM (pChEMBL 4.190000057220459)
Descriptors: MW 455.47, ALogP 3.93, HBA 5, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1
InChIKey: ULUYZWMLARCABI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 4.49, HBA 7, HBD 1, PSA 88.9, QED 0.42
Compound (SMILES): O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: AKUDASUHMBZVPZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 3.5, HBA 7, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): CCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: JXJHSFNWJWGDMJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.39, ALogP 2.95, HBA 6, HBD 2, PSA 98.97, QED 0.58
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1
InChIKey: GYXYSDLSMHXYGV-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 341.84, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(N)c1
InChIKey: DSSKDXUDARIMTR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.2, ALogP 0.84, HBA 5, HBD 1, PSA 78.62, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1
InChIKey: ODTXUWRROVEXCV-MDZDMXLPSA-N
Target: Ammonium transporter MEP2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41948
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically MEP2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488812, AID488818]
Measurement: EC50 = 13690 nM (pChEMBL 4.860000133514404)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: PBFFHGRTFIRIGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.53, ALogP 2.41, HBA 7, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1cccs1
InChIKey: OTGWKWLVMHNKNV-XMHGGMMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.5, ALogP 5.17, HBA 6, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: UYTYUPKOCVMOCG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.72, ALogP 2.72, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(=O)CC(c2ccco2)S3)cc1
InChIKey: AXBMNUDRRFIDSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.37, ALogP 3.42, HBA 7, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O
InChIKey: SUWQGLGDFGHZNH-UUAGDVGUSA-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 565.58, ALogP 1.78, HBA 10, HBD 7, PSA 207.84, QED 0.16
Compound (SMILES): N#Cc1ccccc1NC(=O)C1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N
InChIKey: ZRQJRXUUAULCPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.58, ALogP 5.72, HBA 7, HBD 3, PSA 101.66, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: TWFZHTHMHDVZLD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.6, ALogP 5.25, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): CC(C)n1cnc2cc(NCc3nc4ccccc4n3C)ccc21
InChIKey: DOSQEJNUTUMEIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DPRPBCFTPBXFRT-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 449.55, ALogP 3.69, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIKey: BOJTYVQFSDEEIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.35, ALogP 1.57, HBA 6, HBD 2, PSA 106.66, QED 0.43
Compound (SMILES): O=C(/C=C/Nc1ccccc1Br)c1ccccn1
InChIKey: VJCVLWYPAHRUPD-CSKARUKUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1C
InChIKey: SWHACQNPIPSMSC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.57, ALogP 4.44, HBA 7, HBD 5, PSA 163.03, QED 0.1
Compound (SMILES): CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1
InChIKey: GIPLQLQEWXCSIX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6his/TEV-fused GST tagged full length SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) by chromatography method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N
InChIKey: YJQZLBVSABEZBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: FIIMXMMLCJGEFC-RRABGKBLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.53, ALogP 4.27, HBA 5, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCC3CCCCC3)sc2n1
InChIKey: ZMOMPKDRUNGYJL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 317.46, ALogP 3.81, HBA 4, HBD 2, PSA 68.01, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1
InChIKey: NPZFKJTWPRNAMI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 399.42, ALogP 4.28, HBA 7, HBD 1, PSA 87, QED 0.64
Compound (SMILES): O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: HLQZUQUNXAWLIS-CLFYSBASSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.25, ALogP 2.46, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1
InChIKey: KQYRMZUHUNAFOD-ORAYPTAESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.41, ALogP 1.82, HBA 6, HBD 5, PSA 101.82, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
InChIKey: GXQVFGHDBTVPLR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.31, ALogP 2.92, HBA 5, HBD 1, PSA 73.59, QED 0.86
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: PYEOEQNWKWVZFZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cccc4s3)cc2)CC1
InChIKey: ZLSBQISVXSOJGH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 2.82, HBA 8, HBD 2, PSA 120.94, QED 0.5
Compound (SMILES): CCOCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: NOUBTBVLOGFKPJ-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 507.62, ALogP 4.57, HBA 9, HBD 2, PSA 121.36, QED 0.26
Compound (SMILES): CC(=O)c1sc2nc(SCC(=O)N3CCCCC3)nc(O)c2c1C
InChIKey: PLBWVSJDZDWQGO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 3.01, HBA 7, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): COc1ccc(Cc2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1
InChIKey: KWYXLYJVJROSKE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.47, ALogP 3.48, HBA 9, HBD 0, PSA 80, QED 0.46
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: RIOPHIYNQOGISJ-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 509.61, ALogP 3.65, HBA 6, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): Cc1ccc(O)c(Sc2cc(C)ccc2O)c1
InChIKey: CHNWLKJYOVQXOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.33, ALogP 3.87, HBA 3, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
InChIKey: KZLVQBYYNLIBBO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.52, ALogP 5.27, HBA 6, HBD 2, PSA 101.41, QED 0.26
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: KEXOZWALEOPIGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)N1CCc2ccccc21
InChIKey: XGSJFTRUIZDPHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.42, ALogP 2.95, HBA 5, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): C=CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: ASQHXMOPMPUJGZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.71, ALogP 3.36, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UFWORHAWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): c1csc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: BGUZOBOOECOTEF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.34, ALogP 4.44, HBA 3, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc34)C(=N)N2O1
InChIKey: FVSDJTXCXJYFEL-PUOZGBORSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 3.24, HBA 3, HBD 2, PSA 81.54, QED 0.79
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1
InChIKey: UCCVLVIRNQJLRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 1, PSA 77.63, QED 0.62
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nccs1
InChIKey: AMOSOUJSWYXPNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.3, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MDVZXMPXLZBLCS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionomycin as an inducer - 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.55, ALogP 1.38, HBA 11, HBD 1, PSA 116.7, QED 0.53
Compound (SMILES): COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: KDAWBLJUYFBYAJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.39, ALogP 3.01, HBA 7, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): COc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: PFUAURRVMOUEGC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.35, ALogP 2.95, HBA 7, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccc(OC)cc1
InChIKey: JPSLKWJJUXUOFN-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.5, ALogP 6.05, HBA 7, HBD 1, PSA 82.82, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: SYOJRQGIROWNMN-VZUCSPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc([N+](=O)[O-])c1O
InChIKey: MEMKDJAGJLJEOO-WUXMJOGZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.33, ALogP 3.56, HBA 6, HBD 2, PSA 125.07, QED 0.42
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1
InChIKey: SMGFRJZXRIDDIV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.16, ALogP 3.47, HBA 7, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CAAONFUFSWEJAT-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.81, ALogP 2.69, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-IWQZZHSRSA-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 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1
InChIKey: IMRKMKYZFYGVNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 3.6, HBA 8, HBD 0, PSA 82.52, QED 0.38
Compound (SMILES): COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O
InChIKey: BYMOXSJOXJUTRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.12, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccs1
InChIKey: LXXCHUVPDPYLBJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.51, ALogP 4.01, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N
InChIKey: VQKNFXCTPFOWDD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.5, ALogP 4.99, HBA 8, HBD 2, PSA 90.38, QED 0.44
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc3c(c2)OCO3)c2c1CCCC2
InChIKey: ZIYVMPVLRJZJRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.35, ALogP 3.29, HBA 5, HBD 1, PSA 92.06, QED 0.81
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1
InChIKey: JNQCFZQNFFVHDL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.47, ALogP 4.74, HBA 7, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIKey: PQWVFNGJHYSADZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.5, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: TVUJCQHMLJWMHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.54, ALogP 3.79, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: ZRRGOUHITGRLBA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.2, ALogP 1.35, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: JYMNKQGRBJXPFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.46, ALogP 5.04, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: GJGHQVXAHIPWOE-WUKNDPDISA-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 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 370.45, ALogP 2.87, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1
InChIKey: BNJPNTRUYDXTGI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.27, ALogP 4.19, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21
InChIKey: PNDJSCUNXBXHJX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.17, ALogP 2.14, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=C1CCCc2nc(N3CCc4ccccc43)ncc21
InChIKey: BNZBFVGKGGBLAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 2.69, HBA 4, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1
InChIKey: YUSHBRYZJAWKNT-FLIBITNWSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  42140 nM (pChEMBL 4.375)
Descriptors: MW 343.32, ALogP 2.32, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: FHTZPDQLIGELRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.56, ALogP 3.89, HBA 6, HBD 1, PSA 102.68, QED 0.32
Compound (SMILES): COc1ccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)cc1
InChIKey: CUSKSQFMQKVELA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 3.92, HBA 5, HBD 2, PSA 72.48, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1
InChIKey: XSJMJAPDFCLNSX-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 = 29503 nM (pChEMBL 4.53000020980835)
Descriptors: MW 352.49, ALogP 4.71, HBA 6, HBD 1, PSA 48.77, QED 0.53
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C
InChIKey: LWSRUOGLFHYIAM-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 254.29, ALogP 3.29, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: LXQNASURLGZXDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.45, ALogP 4.16, HBA 6, HBD 1, PSA 92.87, QED 0.58