lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-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 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9978 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-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 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 11053 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 19205 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 43912 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 3822 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  30700 nM (pChEMBL 4.513000011444092)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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  4720 nM (pChEMBL 5.326000213623047)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 5028 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6910 nM (pChEMBL 5.160999774932861)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59