lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1CCc1ccccc1
InChIKey: XXRIOKQEKUQJKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.82, ALogP 3.87, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C(CCO)c1ccc(O)cc1
InChIKey: LTEPZFZSPZASKJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 166.18, ALogP 0.96, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)cc1OC
InChIKey: NVSRSSDORVYGOS-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  43450 nM (pChEMBL 4.361999988555908)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: AWSFSJFODHIOFI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.53, ALogP 4.83, HBA 9, HBD 0, PSA 79.13, QED 0.37
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XXPFGRVEANGYDQ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 1.48, HBA 6, HBD 2, PSA 109.41, QED 0.79
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1
InChIKey: RUKTTYRDMIRNMF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-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 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: KVFBUGRAAWCNBR-DTQAZKPQSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 398.49, ALogP 1.94, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-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 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-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 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WJGPDDMXNBMVLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.52, ALogP 2.42, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: UXMOYMUVFYRMJA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.21, ALogP 5.25, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1CCc1ccccc1
InChIKey: XXRIOKQEKUQJKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.82, ALogP 3.87, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  5380 nM (pChEMBL 5.269000053405762)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C(CCO)c1ccc(O)cc1
InChIKey: LTEPZFZSPZASKJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 166.18, ALogP 0.96, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-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 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-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 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XXPFGRVEANGYDQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 410.45, ALogP 1.48, HBA 6, HBD 2, PSA 109.41, QED 0.79
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-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 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 9366.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1
InChIKey: RUKTTYRDMIRNMF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: KVFBUGRAAWCNBR-DTQAZKPQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.49, ALogP 1.94, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WJGPDDMXNBMVLR-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 410.52, ALogP 2.42, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: UXMOYMUVFYRMJA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 467.21, ALogP 5.25, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 65716 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XXPFGRVEANGYDQ-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 410.45, ALogP 1.48, HBA 6, HBD 2, PSA 109.41, QED 0.79
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  21490 nM (pChEMBL 4.668000221252441)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89167 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  23560 nM (pChEMBL 4.627999782562256)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-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 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 = 47399 nM (pChEMBL 4.320000171661377)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29260 nM (pChEMBL 4.53000020980835)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  5050 nM (pChEMBL 5.296999931335449)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-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 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14