lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl
InChIKey: WOKMGWCYXQZOPP-GLOHRJEBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 757.24, ALogP 4.3, HBA 8, HBD 4, PSA 172.29, QED 0.18
Compound (SMILES): COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1
InChIKey: QHODDPDNXLOMOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.4, ALogP 2.48, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): CCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI
InChIKey: LKWCNZWKYASIAJ-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 305.37, ALogP 3.08, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): Cc1csc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: CTVPMMWYTLEMAW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.83, ALogP 4.65, HBA 4, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1
InChIKey: XRZMVSYUKNSXCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.62, ALogP 4.76, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: KGQKTBJTMCIXBV-SFQUDFHCSA-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 489.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(Cn2nnc3ccccc32)s1
InChIKey: NEVNMBCJTHZTBS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.54, ALogP 4.3, HBA 7, HBD 0, PSA 76.8, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1
InChIKey: LVHDMTIVFYFVJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.16, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: JHIIXCVQYBYCNN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.35, ALogP 2.51, HBA 9, HBD 0, PSA 113.04, QED 0.39
Compound (SMILES): N#C/C(=C/c1ccc(Br)s1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: KUXITQQZTZNMKC-LCYFTJDESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.3, ALogP 4.26, HBA 3, HBD 2, PSA 68.68, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UHTZLPCUVMTDER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.29, ALogP 2.43, HBA 4, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc2c(c1)OCO2
InChIKey: COJMDINOLOOKGF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.4, ALogP 2.92, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21
InChIKey: HWUIPHCBRQKSOT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 3.95, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1
InChIKey: CVXMEOYFWXHOFV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.63, ALogP 4.93, HBA 6, HBD 1, PSA 59.34, QED 0.43
Compound (SMILES): Cc1ccc2nc(O)cc(C(=O)OCC(=O)c3ccccc3)c2c1
InChIKey: QARVEKZNRWLUES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.33, ALogP 3.29, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccs2)N1CCCN1CCOCC1
InChIKey: ZLOYSAQLVOZAJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.5, ALogP 3.12, HBA 6, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C(=O)O
InChIKey: KTCKETKGWYUDIQ-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  65880 nM (pChEMBL 4.181000232696533)
Descriptors: MW 341.36, ALogP 1.97, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)s1
InChIKey: NSSZHYMBVCAELN-REIDKSKDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.55, ALogP 3.81, HBA 4, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1
InChIKey: RVEGSBWBBUDVIZ-DHZHZOJOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.45, ALogP 2.97, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ODRSGVPAKCIRNW-MYGLTJDJSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.46, ALogP 2.52, HBA 7, HBD 0, PSA 96.35, QED 0.31
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O
InChIKey: POBSUTVGMZTSKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.43, ALogP 3.24, HBA 7, HBD 0, PSA 92.04, QED 0.5
Compound (SMILES): NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XVCRXJQJSLVXCU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.79, ALogP 3.29, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1Sc1ccccn1
InChIKey: WVMFIOHOWOXAJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.37, ALogP 3.58, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NC2CCCCC2)cc1OCC
InChIKey: XEWHYZLUJBINKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.53, ALogP 4.75, HBA 3, HBD 2, PSA 42.85, QED 0.42
Compound (SMILES): CC/C(NC1CC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ZCMVEWJQSLFRDY-OUKQBFOZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.38, ALogP 1.81, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1
InChIKey: GVDCJRSHGFLARB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.88, ALogP 0.88, HBA 6, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIKey: DDDJSEDGKUBWOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 3.95, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1
InChIKey: RSRDJVIBWQOJDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.44, ALogP 2.16, HBA 7, HBD 2, PSA 115.21, QED 0.49
Compound (SMILES): CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: TUXNHFUXZNQYFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.55, ALogP 5.96, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: ABENXYIRKLNIOP-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 364.45, ALogP 4.44, HBA 5, HBD 1, PSA 78.35, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1
InChIKey: OKJUGCPAZZNJLD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.82, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: YVLXJJPFNLPGOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.43, ALogP 2.49, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: SXXZOEIIAUFTSI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 4.46, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)c1
InChIKey: WYGAGHAVIDWXPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 3.27, HBA 7, HBD 2, PSA 89.43, QED 0.56
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIKey: OAJDVBJWASMZHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: BRCYHVMNAQBSJX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.49, ALogP 4.07, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC
InChIKey: YEGDJFAAAMWXCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: XMYDQZMDMBKIEW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 2.97, HBA 4, HBD 2, PSA 46.01, QED 0.56
Compound (SMILES): Cc1nn(C(C)C)c(C)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QYVJNOLAQFWVNH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.59, ALogP 5.74, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F
InChIKey: XMUVBCRJUTWCJJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 257.17, ALogP 1.67, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: CAWNGUOMOKAJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.84, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): Nc1nonc1-c1noc(CCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: XFNHYYFVELFPNF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.3, ALogP 0.93, HBA 9, HBD 1, PSA 141.24, QED 0.67
Compound (SMILES): Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OSUYXBHXTKKQEJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.45, ALogP 4.4, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Nn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: WQDWGCFECWBRRJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 322.39, ALogP 3.7, HBA 6, HBD 1, PSA 69.87, QED 0.46
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: IUINHBVNCSGIEX-VURMDHGXSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.86, ALogP 1.61, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12
InChIKey: RIXFSDJJWDSIGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 401.43, ALogP 4.31, HBA 7, HBD 1, PSA 97.33, QED 0.39
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1)c1ccccc1
InChIKey: VVDQEWYMZIZMDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.52, ALogP 6.43, HBA 5, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIKey: SKQULWSJQFDQMH-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 382.83, ALogP 5.69, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: ZCRQJLNQRPFHPO-HEHNFIMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.43, ALogP 5.43, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1ccc(-c2csc3nc(-c4cccnc4)nc(Cl)c23)cc1OC
InChIKey: YIQWXHJHNHBKHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.86, ALogP 5.09, HBA 6, HBD 0, PSA 57.13, QED 0.46
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C
InChIKey: YEDPTFYLYMNUJB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 361.44, ALogP 3.37, HBA 5, HBD 1, PSA 85.46, QED 0.51
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2cccs2)CC1
InChIKey: CGXPUVMQEUGOFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.52, ALogP 4.3, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: RQDYORNDFITGBU-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 459.5, ALogP 5.56, HBA 7, HBD 1, PSA 81.15, QED 0.25
Compound (SMILES): Cc1ccc2oc(N=C(N)NC(=O)C3CC3)nc2c1
InChIKey: KTOQJKLRNXMTNW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 258.28, ALogP 1.61, HBA 4, HBD 2, PSA 93.51, QED 0.63
Compound (SMILES): COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIKey: NHALTPWAAWRZPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.63, ALogP 3.88, HBA 8, HBD 2, PSA 113.77, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(C)c2)c1C
InChIKey: BJYDIYGSEXMJJV-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 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3cc(C)ccc3nc21
InChIKey: LCPGYLGLIXXEQG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2ccccc12
InChIKey: PBQBTLUOIIPJRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 2.58, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1
InChIKey: OVOMQAOITSHXAG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.35, ALogP 4.32, HBA 6, HBD 0, PSA 75.36, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1
InChIKey: LABWPXGJSIXKRE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 2.96, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)ccc21
InChIKey: GFDABDQMFAMKGW-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 499.62, ALogP 4.16, HBA 6, HBD 2, PSA 78.84, QED 0.38
Compound (SMILES): CCN(CC)CC(=O)Nc1cc(N(C)C)nc2ccccc12.O=C(O)C(=O)O
InChIKey: IXXYBEYWPLOOMJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 2.58, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1ccccc1S(=O)(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: ZFWMRUKNHGOSEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.36, ALogP 3.62, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIKey: HFWIBNGPTDQELD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.43, ALogP 2.88, HBA 5, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: JVWWXYXUTLHZCP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.55, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: QCIMMUKYEVSJHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.54, ALogP 2.05, HBA 8, HBD 0, PSA 90.09, QED 0.45
Compound (SMILES): FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1
InChIKey: ZCMZVRCOBGOZTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.3, ALogP 4.1, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2CC1C)OCO3
InChIKey: XQAPDTFZWAMSEY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.48, ALogP 4.34, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CC(C)CNC(=O)CN(C1CCCCC1)S(C)(=O)=O
InChIKey: XXBXHIZBGAKJAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.43, ALogP 1.35, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCc1cc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)cc1OC
InChIKey: HAYFDDOPAPKTMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.28, ALogP 4.43, HBA 5, HBD 2, PSA 81.26, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1NC1CC(=O)N(c2c(C)cccc2C)C1=O
InChIKey: KLCBULGVSPDPIN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.39, ALogP 2.83, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCN(CC)CCNCc1ccc(-c2ccc(Cl)cc2)o1.Cl
InChIKey: BLOWVVFAZXEVSP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.84, ALogP 4.03, HBA 3, HBD 1, PSA 28.41, QED 0.75
Compound (SMILES): COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1
InChIKey: WZEHIRLFHINCRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.38, ALogP 3.33, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2cc(-c3ccccc3)nc2n1
InChIKey: MAXRYXKRLMYHBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.47, ALogP 4.03, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: IEXGWYHQZJXMSU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.78, ALogP 3.7, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1nnc2ccc(-c3ccc(NC(=O)Cc4cccs4)cc3)nn12
InChIKey: JISHWBYINYFQHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.34, HBA 6, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1
InChIKey: NWOOCYYWBGJGFB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.34, ALogP 2.31, HBA 6, HBD 2, PSA 97.22, QED 0.83
Compound (SMILES): c1csc(-c2nc(-c3ccncc3)no2)c1
InChIKey: WCXPLOTWKLFABR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.26, ALogP 2.86, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1
InChIKey: QNFAGAPWMNDJKM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.89, ALogP 4.41, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): N#Cc1c(N2CCOCC2)nc(-c2ccco2)c2c1CCCC2
InChIKey: CQFOBSMSILCVAW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 2.93, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): FC(F)Oc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: HFMSKEJSOCSWHX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.35, ALogP 4.19, HBA 3, HBD 3, PSA 62.3, QED 0.38
Compound (SMILES): CCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: ZANHVJYUIQUMHO-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  53198 nM (pChEMBL 4.27400016784668)
Descriptors: MW 393.44, ALogP 3.87, HBA 6, HBD 0, PSA 81.48, QED 0.45
Compound (SMILES): Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(-n2nc3ccccc3n2)c1
InChIKey: HOKJWIQVBZTBLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.36, ALogP 3.86, HBA 7, HBD 0, PSA 100.15, QED 0.23
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCc2ccccc21
InChIKey: IHCZZRFPMAHSIS-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.66, ALogP 3.25, HBA 3, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CN(C3CCCCC3)CN1CC2
InChIKey: CDFXHDABQJDUAK-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 353.47, ALogP 3.4, HBA 5, HBD 0, PSA 48.73, QED 0.83
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC(C)C4)ccc3n2)CC1
InChIKey: XXUIMDJNJTYWQD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.62, ALogP 4.11, HBA 4, HBD 1, PSA 34.64, QED 0.77
Compound (SMILES): O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1
InChIKey: HJEUUIBKBPXGFF-UNOMPAQXSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 3.92, HBA 5, HBD 0, PSA 65.49, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1C
InChIKey: MZBGNUFRAXDPAT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 2.66, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3cc4ccccc4cc3OC)c2C(N)=O)C1.Cl
InChIKey: IYYVRFBXLKMHJX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.51, ALogP 3.64, HBA 5, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC(C)C
InChIKey: SOTGNDYVCQLEPX-UKTHLTGXSA-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 343.4, ALogP 3.89, HBA 6, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: MYNPUNRLVWAFAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.58, ALogP 4.85, HBA 7, HBD 1, PSA 80.91, QED 0.34
Compound (SMILES): Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2ccccc21
InChIKey: VGJHEGOXPQFCNE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.52, ALogP 4.49, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COc1cc(/C=C2/CCC/C(=C\c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O
InChIKey: TYDRJXNCYVKYQC-QSPLRUFESA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.3, ALogP 5.64, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: MYYZFXSOMBJRBZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.24, HBA 3, HBD 2, PSA 62.22, QED 0.89