lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCc1nc(O)c(CCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: NRIGZEQNWMHQHG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.71, ALogP 1.59, HBA 9, HBD 7, PSA 196.71, QED 0.17
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor expressed in xenopus laevis oocytes by parallel oocyte electrophysiological assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
InChIKey: LARXVPLDOCSOFZ-FVALKPOCSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.95, ALogP 4.47, HBA 6, HBD 0, PSA 49.17, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIKey: DHASCSWKIQZEIB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.54, ALogP 5.39, HBA 3, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: VXPNNEACONQTET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor by competition binding assay
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-JPKZNVRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CCN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: AAOAGEBZCSUMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CN(CCO)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HCGWQISCULIRKV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 358.51, ALogP 2.86, HBA 5, HBD 3, PSA 62.59, QED 0.53
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: UMQIAPGECARTGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN(C)c1ccc(Cc2ccc3c4c2-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: VSWNNMCDPYPCNX-GHVWMZMZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 2, PSA 46.94, QED 0.64
Compound (SMILES): Cl.Cl.c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ININBCMMZWMIOQ-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: GTLDIQWWVMOGAB-KEBDBYFISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 420.26, ALogP 3.19, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 10621 nM (pChEMBL 4.96999979019165)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UXUDQKRPOSGESN-ZBJSNUHESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.48, ALogP 2.92, HBA 10, HBD 1, PSA 129.95, QED 0.34
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12
InChIKey: LKRHOXPBXRMLQW-OQLLNIDSSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.31, ALogP 1.41, HBA 6, HBD 1, PSA 70.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N/N=C2/SCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: SXVVQRWRAXZCBQ-LSDHQDQOSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIKey: HMDFGZHNDLMADT-ZCXUNETKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.41, ALogP 2.83, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC
InChIKey: WWYRIHRQIOINLV-VSLWDWNJSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.42, ALogP 2.66, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1
InChIKey: VCAAJAQNRPDMCW-ZMOGYAJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: ZUOGWZCLQRDDOA-FYJGNVAPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1
InChIKey: VJJLDYZCOFQUOY-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1
InChIKey: DRZKQZGSCHQABC-WAYKPHQQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.4, ALogP 3.51, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccs1
InChIKey: JODBYNRHXKIANW-FXBPSFAMSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 353.83, ALogP 4.2, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12
InChIKey: TVTKCKQIKRKXHQ-RQZCQDPDSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N/C(=O)C1CC1)n2C
InChIKey: UWCPRTURBNLNFZ-CCEZHUSRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.36, ALogP 2.48, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: XLPOQHMWICJKLJ-DQRAZIAOSA-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 446.48, ALogP 2.65, HBA 9, HBD 0, PSA 97.58, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RZJNALFFKQFREG-OEAKJJBVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 1, PSA 91.98, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIKey: OGQPLMDCHSJQMU-YDZHTSKRSA-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 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: HLMZHKZGHOWATD-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.79, ALogP 4.36, HBA 4, HBD 1, PSA 42.21, QED 0.57
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C/c2cccs2)C1=O
InChIKey: LITBGXNPIKNKFL-SYDZBCMKSA-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 274.39, ALogP 3.36, HBA 4, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: OOOAOSOQBGACQF-WOZMVSLESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.41, ALogP 3.73, HBA 7, HBD 0, PSA 85.93, QED 0.4
Compound (SMILES): C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIKey: CKZDGUMGSDYQEN-ZEELXFFVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.31, ALogP 1.52, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: HSMGITRHXJJYLU-VKAVYKQESA-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 387.48, ALogP 1.57, HBA 6, HBD 1, PSA 82.86, QED 0.45
Compound (SMILES): Cc1cccc(/C=N\N=C\c2cccc(C)c2)c1
InChIKey: WHDOTVYJQXLOJU-MJZABRMRSA-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 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 236.32, ALogP 3.76, HBA 2, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1OC
InChIKey: LUKXAZWIBNZGCK-GIJQJNRQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: JLOLVTKSELPHBW-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.37, ALogP 2.75, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIKey: WKYGCFVLANBGFR-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.72, ALogP 3.14, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1
InChIKey: ZDVHIAYYBDHHHZ-RQZCQDPDSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10863 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 2.37, HBA 6, HBD 1, PSA 97.49, QED 0.48
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccco1
InChIKey: UFYUATBSPRZJLR-BPNXTJCCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 3.36, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIKey: DCFXOUUTEMVCFV-UFWORHAWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.36, ALogP 2.21, HBA 9, HBD 1, PSA 134.02, QED 0.35
Compound (SMILES): CCO/C(O)=C/c1nc2ccccc2sc1=O
InChIKey: DBBBOOUCKWUTLA-YRNVUSSQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.29, ALogP 2.55, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ITYNSFMQKBUWQQ-ZHACJKMWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.3, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): Cc1nc(N/N=C/c2ccc(O)cc2)c2cnn(-c3ccccc3)c2n1
InChIKey: PFBLAESCUOSMCU-RGVLZGJSSA-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 344.38, ALogP 3.28, HBA 7, HBD 2, PSA 88.22, QED 0.44
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: CRXKSJSVOFNNRN-WYMPLXKRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.36, ALogP 5.08, HBA 7, HBD 1, PSA 85.31, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC
InChIKey: SZYCISQIUDNQNP-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.6, ALogP 3.73, HBA 7, HBD 1, PSA 97.3, QED 0.37
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: JNFDGNHYPNTPHK-ZMOGYAJESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.54, ALogP 3.95, HBA 9, HBD 1, PSA 112.46, QED 0.4
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1
InChIKey: JUNICJLKXSNGQW-HAVVHWLPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.55, ALogP 2.41, HBA 6, HBD 0, PSA 69.11, QED 0.7
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: ZZQFOZAQJLSISE-BSYVCWPDSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.49, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.52
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)NC1/C=C/c1ccccc1
InChIKey: IATQJZNRBLYPMM-WHCIUJLISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 3.22, HBA 3, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
InChIKey: WZCMVJLPLZEZLZ-GZTJUZNOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.36, ALogP 3.26, HBA 3, HBD 1, PSA 57.69, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: HIFOLSOHPFEXTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.39, ALogP 2.74, HBA 7, HBD 1, PSA 90.93, QED 0.49
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: GTLDIQWWVMOGAB-KEBDBYFISA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.26, ALogP 3.19, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1
InChIKey: QOFVCXMGCDEXQF-YZSQISJMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 2.41, HBA 11, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1
InChIKey: NCZYUPSBSUTUAH-CPNJWEJPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.41, ALogP 4.41, HBA 4, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ncc(-c2ccccc2)cn1
InChIKey: NJQDSAXXNJUAOZ-SRZZPIQSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.22, ALogP 4.06, HBA 5, HBD 2, PSA 70.4, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)cc1
InChIKey: NWRCGGPGEWHCSF-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.33, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: YCCXFPJUPRNBBU-QFHYWFJHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: WMPVKBOHGIMWOY-PKNBQFBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.64, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1CN1CCOCC1
InChIKey: OUTQVWPKCYYSKO-RPPGKUMJSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.37, ALogP 3.73, HBA 8, HBD 1, PSA 85, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(Br)s1
InChIKey: FIIBEFFHKUUWKK-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.66, ALogP 4.32, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccco1
InChIKey: ZBHZRCBFWSEHBP-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.29, ALogP 3.34, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIKey: KPUYNVYGIPXASJ-FOKLQQMPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.83, ALogP 2.5, HBA 5, HBD 3, PSA 112.55, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: GYKGGCCJHKBXRG-KEBDBYFISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 2.39, HBA 4, HBD 2, PSA 73.38, QED 0.57
Compound (SMILES): COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1
InChIKey: KPSORQUNWGSRHJ-ZMOGYAJESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.43, ALogP 3.51, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: CKBQHMOUKQZWHR-PCLIKHOPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.95, ALogP 3.51, HBA 9, HBD 1, PSA 88.25, QED 0.43
Compound (SMILES): CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: BFADEVVRIHTTJH-UDWIEESQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.35, ALogP 4.34, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3)n(C)c12
InChIKey: HYFLCTRQSIZHPA-ZCXUNETKSA-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 312.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): Cc1ccccc1/N=c1\cc(O)oc2ccccc12
InChIKey: KETFDVIBZCVBPX-SAPNQHFASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.29, ALogP 3.68, HBA 3, HBD 1, PSA 45.73, QED 0.72
Compound (SMILES): C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: LGBVZRMZELLLTD-YVAJAGOTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 635.71, ALogP 3.43, HBA 11, HBD 2, PSA 134.5, QED 0.12
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: CFAHHVLAVLQUGX-JFLMPSFJSA-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 439.47, ALogP 4.79, HBA 6, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: IASOTHASKROFES-FOWTUZBSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.37, ALogP 2.78, HBA 3, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): COc1ccccc1/C=N/N(C(C)=O)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HMGAMQSMSNRYNG-SRZZPIQSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.42, ALogP 4.34, HBA 5, HBD 0, PSA 54.79, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1
InChIKey: CGRLHDCWGMYJIQ-FYJGNVAPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 1.86, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): N#C/C(C1=NCCCCC1)=C(\O)c1ccccc1
InChIKey: XOFDLIYIUJQTBA-FYWRMAATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.31, ALogP 3.49, HBA 3, HBD 1, PSA 56.38, QED 0.64
Compound (SMILES): FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21
InChIKey: GXYFXTFZCGMSTP-DJKKODMXSA-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 287.27, ALogP 3.52, HBA 4, HBD 0, PSA 39.41, QED 0.69
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OOEPNUKMLXNQBF-SFQUDFHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 2.07, HBA 6, HBD 1, PSA 97.07, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1
InChIKey: GUMJUHLIYYTNJZ-KNTRCKAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIKey: XEGGEBDBXPBQLS-FMIVXFBMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.3, ALogP 3.13, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ACPLARQGNNTOOO-RUMWWMSVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.61, ALogP 5.76, HBA 6, HBD 1, PSA 75.41, QED 0.24
Compound (SMILES): Cc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)cc1
InChIKey: SDDFBLSQWCJIHO-KEPXNORLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.35, ALogP 4.52, HBA 6, HBD 1, PSA 101.76, QED 0.41
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1
InChIKey: NPMQQPZLEBASQD-MZJWZYIUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.56, ALogP 3.85, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: FJUQGJTYCQSRPV-OVCLIPMQSA-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 258.28, ALogP 2.41, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(O)nc2ccccc12
InChIKey: LNPIXLAODUWSKY-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: QHFNCOQJVLYKLP-VCHYOVAHSA-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 271.37, ALogP 2.64, HBA 5, HBD 0, PSA 46.31, QED 0.76
Compound (SMILES): COc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: YUKIYLCVWCDSEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(Cc4ccco4)c3nc12
InChIKey: XTDBTWAFCXMXMA-SGWCAAJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.43, ALogP 2.61, HBA 8, HBD 0, PSA 118.55, QED 0.4
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1
InChIKey: LPDRYNZAQKIBGG-WSDLNYQXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.44, ALogP 2.72, HBA 9, HBD 2, PSA 96.79, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: BZKTXCFGSQMZER-LPYMAVHISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 1, PSA 59.28, QED 0.59