lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cccs2)c([N+](=O)[O-])c1
InChIKey: FLFRYERNBLPXNL-NVNXTCNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.34, ALogP 2.49, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): Nc1ncc(Br)cc1/N=C/c1ccccc1
InChIKey: OZFHWELCBWFVEW-VIZOYTHASA-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 276.14, ALogP 3.18, HBA 3, HBD 1, PSA 51.27, QED 0.86
Compound (SMILES): C/C(=N/OC(=O)c1ccccc1)c1oc(C)nc1C
InChIKey: ICGYKBREYBHOGS-YBEGLDIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 2.87, HBA 5, HBD 0, PSA 64.69, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc3ccccn3c2C)cc(OC)c1O
InChIKey: HSXCCQYISXSYQB-VXLYETTFSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.37, ALogP 2.13, HBA 7, HBD 2, PSA 97.45, QED 0.54
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: ZRVMZPVOANAZBN-LGJNPRDNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.65, ALogP 5.71, HBA 7, HBD 2, PSA 83.03, QED 0.17
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1
InChIKey: YZEAWTCFGWWWMH-XNTDXEJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.32, ALogP 1.25, HBA 5, HBD 1, PSA 62.52, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIKey: FNSKGQBRWYUMKF-ZPHPHTNESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.49, ALogP 2.24, HBA 7, HBD 0, PSA 84.64, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N/N=C/C=C/c2ccccc2)n1
InChIKey: MIPAGYSJNOPMHZ-FYGXEABWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.32, ALogP 3.2, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)ccc1O
InChIKey: BJBLYGIADFZCDK-BUVRLJJBSA-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 387.44, ALogP 4.05, HBA 5, HBD 2, PSA 75.85, QED 0.39
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)o1
InChIKey: SVPVTWOUABFZRC-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 2.93, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): CSc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: XPAPDICCWRYZLL-GZTJUZNOSA-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.5, ALogP 4.22, HBA 6, HBD 1, PSA 43.07, QED 0.52
Compound (SMILES): COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1
InChIKey: WEGVHOHGSOBPQG-LGJNPRDNSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.48, ALogP 2.84, HBA 10, HBD 0, PSA 105.65, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1cccs1
InChIKey: DUCPSMOLLYKPMU-LICLKQGHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.36, ALogP 2.7, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: UZQSSBYLGIEYTN-WOJGMQOQSA-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 340.34, ALogP 2.71, HBA 5, HBD 2, PSA 113.7, QED 0.48
Compound (SMILES): C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2sc(CC)cc2c1=O
InChIKey: PSYIMYGHEYNDII-UZVMZPRTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 61460 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.49, ALogP 3.67, HBA 8, HBD 2, PSA 102.76, QED 0.19
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: DODPAVZXQRAXJO-VCHYOVAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1
InChIKey: IUDQGBJMAKMHPJ-VCHYOVAHSA-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 308.34, ALogP 2.7, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GDMCLJAXLQBOAD-MFKUBSTISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.95, ALogP 4.04, HBA 7, HBD 1, PSA 103.29, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: OULVMEGHKOSXNW-LFVJCYFKSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.48, ALogP 2.63, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1[N+](=O)[O-]
InChIKey: INEJJUWTHLKUCX-MKMNVTDBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.28, ALogP 0.39, HBA 9, HBD 2, PSA 152.78, QED 0.46
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N/N=C/c1ccccc1C(=O)O
InChIKey: UMWJDVHPIOIAPB-GIJQJNRQSA-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 355.38, ALogP 2.77, HBA 6, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)cc1
InChIKey: QYZZOCOHHAVYOX-XNTDXEJSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.33, ALogP 1.78, HBA 4, HBD 2, PSA 84.55, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccccc1)c1c(O)cc(C)oc1=O
InChIKey: DDTGDSPSQITKOT-XNTDXEJSSA-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 258.28, ALogP 2.49, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1CC(C)S/C1=N\C1CCCCC1
InChIKey: DCFKXXAVYVHYGX-FCQUAONHSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.59, ALogP 4.88, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccccc1
InChIKey: MYLCYHCAQWYJFV-BKUYFWCQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 3.41, HBA 6, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: DTKZRUGSXJZQAU-FRKPEAEDSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.25, ALogP 1.43, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CC1CCCC/C1=N\NC(=S)Nc1cccnc1
InChIKey: NHVYAUFVPXWPCM-FOWTUZBSSA-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 262.38, ALogP 2.93, HBA 3, HBD 2, PSA 49.31, QED 0.64
Compound (SMILES): COCc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)ccc1OC
InChIKey: KJCVGGHARKSLKY-NDENLUEZSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 342.4, ALogP 2.54, HBA 5, HBD 1, PSA 69.15, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1
InChIKey: WHGZGSVMCJFTBI-UDWIEESQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.32, ALogP 2.66, HBA 6, HBD 1, PSA 93.79, QED 0.33
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)no1
InChIKey: WAUUXAYOICYQOF-QGFMHUBQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.49, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1
InChIKey: FQMYXPDAYYKMCF-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.19, ALogP 4.14, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1c1ccccc1
InChIKey: QFXRPRZJDAYKGA-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 254.29, ALogP 2.53, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): O=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O
InChIKey: VKOHOWTVNACYHL-GQVLRKDXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.4, ALogP 2.61, HBA 8, HBD 2, PSA 145.7, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C)C
InChIKey: UCJDTZKHMOZKQF-GXDHUFHOSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 294.31, ALogP 3.58, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12
InChIKey: DREANLKVPKAZML-OOXYOOLHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.51, ALogP 2.73, HBA 7, HBD 2, PSA 105.57, QED 0.54
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: HAIOJBZAOLZSHF-UDWIEESQSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 2.51, HBA 6, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CC(=O)NCc2ccccc2)cc1
InChIKey: SQQPWTLZBCMQGN-KGENOOAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.24, HBA 4, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N/C1CCCCC1
InChIKey: YFJHKTJYZYSPQI-ZNTNEXAZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.44, ALogP 5.69, HBA 2, HBD 0, PSA 25.25, QED 0.44
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccco1
InChIKey: CDMFAQRIYGQLHM-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 272.31, ALogP 2.31, HBA 5, HBD 1, PSA 71.26, QED 0.93
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCC(O)C2)CC1
InChIKey: JBHZRUGDBNFWSA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2N2CCCCC2)cc1
InChIKey: NTPXEILLUVKSHB-IAOTVVQISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.55, ALogP 5.97, HBA 6, HBD 2, PSA 90.2, QED 0.35
Compound (SMILES): COc1ccc(OS(=O)(=O)c2sc(Br)cc2Br)cc1
InChIKey: VVAIFJBCXLOERZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PubChem BioAssay. Late-stage counterscreen for antagonists of kappa opioid receptor 1 (OPRK1): fluorescence-based cell-based dose response assay to identify antagonists of Sphingosine 1-Phosphate Receptor 1 (S1P1).   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.12, ALogP 4.05, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIKey: ACWZRVQXLIRSDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.23, ALogP 3.01, HBA 6, HBD 3, PSA 88.41, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(C)C)c1
InChIKey: BYJDHIBPQCZZKQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.47, ALogP 5.32, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1
InChIKey: OKFYOOFXVBCIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.89, ALogP 3.12, HBA 7, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: BDNAMYQJRGUUAR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CC(C)(C)Nc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: AMSIBMLVPJEARM-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1
InChIKey: GZLNOSRHZLTDMT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 484.58, ALogP 5.32, HBA 4, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)cs2)cc1OC1CCN(C(C)C)CC1
InChIKey: XRYBAVMFQNARJM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  77270 nM (pChEMBL 4.111999988555908)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1
InChIKey: QUWAUKDDNKSIJN-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.37, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: KCZVRYSHVOQAAB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1
InChIKey: OJHTZMGLYXZHIH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 383.45, ALogP 2.79, HBA 6, HBD 1, PSA 87.66, QED 0.88
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O
InChIKey: CXWQXGNFZLHLHQ-DPFCLETOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-CXUHLZMHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccoc2)c1)c1ccccc1
InChIKey: OIJXXTCZWOBPGR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: MVESHDQZRAXEOZ-VXLYETTFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: XEIBWMNIHZTHAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PubChem BioAssay. SAR Analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1 in hERG expressing cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  43490 nM (pChEMBL 4.361999988555908)
Descriptors: MW 338.41, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: TVAWQSKFASLTAO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3):Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccncc2)c1)c1ccccc1
InChIKey: RQYZNIPNXLUSAR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: LIOLIMKSCNQPLV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.43, ALogP 3.43, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1
InChIKey: FJJBXYXORIQWLQ-WSMIJMPASA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 22568 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.89, ALogP 5.44, HBA 7, HBD 1, PSA 126.25, QED 0.29
Compound (SMILES): CCC(C)Nc1cc(NC(=O)c2ccccc2)ncn1.O=CO
InChIKey: ZWVWYZTWOVVVQR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: MXGAKTKGEOCUSX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3):Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CN(C)c1ccc(C=O)cc1
InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 149.19, ALogP 1.57, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: PZZKJZYWFMWDJO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)c1
InChIKey: ZUSOJHCYWNWOHQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIKey: XTKLTGBKIDQGQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.43, ALogP 4.26, HBA 5, HBD 1, PSA 67.59, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: FHLVOZBERTUZSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GRLXORJUIODJLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.88, ALogP 3.41, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to KDM5A ARID/PhD1 domain deletion mutant (1 to 588 residues) (unknown origin) by ITC assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Clc1ccc2c(Nc3ccc4c(c3)OCO4)ccnc2c1
InChIKey: UWSPBYIZLDIQHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.73, ALogP 4.36, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)cc1
InChIKey: SUGHDBQKQHRRIZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: CARYSSCEHMYPQM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.38, ALogP 5.1, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21
InChIKey: DUWZLKSJDBFXQH-MRXNPFEDSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with THP1 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  4280 nM (pChEMBL 5.36899995803833)
Descriptors: MW 402.4, ALogP 3.32, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c1
InChIKey: ICGUNWJVOUCAAB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C1C=CC(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: CJENYVWFVWQVPS-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleavage of the chromogenic peptide. In addition, the NINDS II library of 1040 compounds (MicroSource Discovery) was screened to identify hepsin inhibitors among established drugs and known bioactive molecules. Screens were performed in a 96-well format at a final compound concentration of 2 uM. To minimize false positives, positions 1 and 12 of each row contained DMSO/buffer controls. As a measure of reproducibility, the Z' score for this assay was 0.78 (Zhang et al., 1999 J Biomol Screen 4:67).
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 218.17, ALogP 1.02, HBA 4, HBD 0, PSA 80.52, QED 0.42
Compound (SMILES): CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPYHLSBUTAPNGT-BKWLFHPQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.58, ALogP 5.87, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIKey: LUWHVONVCYWRMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex after 45 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nc(NCCCO)c2ccccc2n1
InChIKey: WNIKCXFVAWEQAC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.38, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIKey: PWZFZUPDBHKSKN-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(O)nnc2C)cc1OC
InChIKey: JMVYTEPRPHUMBV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 1.74, HBA 8, HBD 2, PSA 101.75, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)COc2cccc3cccnc23)c1O
InChIKey: RELQHVHMZJVWMT-SRZZPIQSSA-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 351.36, ALogP 2.48, HBA 6, HBD 2, PSA 93.04, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/c2cccnc2N)cc1
InChIKey: HMJBDTRTYHHRMW-CXUHLZMHSA-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.27, ALogP 2.72, HBA 3, HBD 1, PSA 51.27, QED 0.78
Compound (SMILES): CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nc(C)cc1C
InChIKey: JCDHVSCUADTDLR-ZNGUSHDYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.46, ALogP 3.83, HBA 4, HBD 1, PSA 59.28, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O
InChIKey: PQVJKQYWNAZHTI-DEDYPNTBSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 28878 nM (pChEMBL 4.539999961853027)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.38
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1
InChIKey: YHDPPNLENUXOBE-MFKUBSTISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 4.92, HBA 5, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PPIYTGBVCIRTTE-UDWIEESQSA-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 347.87, ALogP 4.25, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1
InChIKey: IOHAKDQNILPXDV-SSDVNMTOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.36, ALogP 5.26, HBA 4, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1
InChIKey: SJUABYXAEFHESU-VBKFSLOCSA-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 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2cccc(OC)c2O)cc1C
InChIKey: JZIFMGQPPURAJR-FYJGNVAPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.42, ALogP 3.19, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1
InChIKey: XBQDVIQDNLZMQA-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.49, ALogP 2, HBA 11, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIKey: AHNHIJJERWHYPR-NGYBGAFCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.2, ALogP 1.82, HBA 6, HBD 4, PSA 115.04, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: ZETJWUYSOZVRMV-CMHRUIPMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1
InChIKey: TTXHLRLFRMLKRI-FCDQGJHFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 5, HBA 5, HBD 1, PSA 75.94, QED 0.24
Compound (SMILES): NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2
InChIKey: VBXIGYKYWIVTLO-LZYBPNLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.41, ALogP 3.54, HBA 4, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(O)=C/C2=NC(C)(C)Cc3ccccc32)ccc1O
InChIKey: IZPROYOYIKIZTC-FASIFTCYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.44, ALogP 3.12, HBA 6, HBD 3, PSA 103.51, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: CIFDXSAYRDRSGU-IWIPYMOSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.64, ALogP 3.68, HBA 6, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN
InChIKey: YHCVNWRRYQVTIU-VIZOYTHASA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.1, ALogP 1.27, HBA 5, HBD 3, PSA 103.3, QED 0.33
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1
InChIKey: FZUBPXBVUFERKC-FYJGNVAPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.81, ALogP 3.4, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: QPSHUKGRWZETMY-UFWORHAWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.27, ALogP 3.77, HBA 6, HBD 2, PSA 96.99, QED 0.48