lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc3ccccn3c2C)cc(OC)c1O
InChIKey: HSXCCQYISXSYQB-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.34, ALogP 2.71, HBA 5, HBD 2, PSA 113.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)c2ccc(=O)n(C)c2)c1
InChIKey: ZGIMPNZNMBBIEI-MFOYZWKCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.33, ALogP 1.17, HBA 6, HBD 1, PSA 81.92, QED 0.66
Compound (SMILES): C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2sc(CC)cc2c1=O
InChIKey: PSYIMYGHEYNDII-UZVMZPRTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: WWYMHCFJQDYDTH-CPNUUYDXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.51, ALogP 5.06, HBA 7, HBD 1, PSA 109.41, QED 0.39
Compound (SMILES): Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1
InChIKey: IUDQGBJMAKMHPJ-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.7, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C(C)=N/Cc1ccncc1
InChIKey: XQXOAHZOOOQVMW-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 3.84, HBA 7, HBD 1, PSA 106.44, QED 0.38
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GDMCLJAXLQBOAD-MFKUBSTISA-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 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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 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: 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 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: 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 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 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 = 177.83 nM (pChEMBL 6.75)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.32, ALogP 2.66, HBA 6, HBD 1, PSA 93.79, QED 0.33
Compound (SMILES): CC1CCCC(C)N1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VXXGNZRDKIFFIC-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 3.19, HBA 4, HBD 0, PSA 58.74, QED 0.48
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.19, ALogP 4.14, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1C
InChIKey: QQAGEJZIKXNHQJ-MFOYZWKCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.38, ALogP 2.34, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1c1ccccc1
InChIKey: QFXRPRZJDAYKGA-MHWRWJLKSA-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 = 56234.1 nM (pChEMBL 4.25)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 326.44, ALogP 5.69, HBA 2, HBD 0, PSA 25.25, QED 0.44
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: GUELSLGFXKXLRV-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 2.58, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Cc1cccnc1N1CCC(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: CXHMRIWXUWMMEE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  12604 nM (pChEMBL 4.89900016784668)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ncn1
InChIKey: CKONDLXDYPBRCQ-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 330.39, ALogP 2.59, HBA 6, HBD 1, PSA 76.58, QED 0.84
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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  652 nM (pChEMBL 6.185999870300293)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
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: 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 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.12, ALogP 4.05, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C(CSc1cc(Cl)ccc1Cl)N/N=C/c1ccc[nH]1
InChIKey: LLSPTDJPYBSWPW-REZTVBANSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 14982 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.22, ALogP 3.56, HBA 3, HBD 2, PSA 57.25, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: OJDVIJUOEKCDBV-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  7243 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.86, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N)C(O)C1
InChIKey: QFTVVHIQSNGZPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.18, ALogP 0.53, HBA 6, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIKey: ACWZRVQXLIRSDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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): O=C(N1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: QXICVFZJBZMHHM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.99, ALogP 4.72, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1F.Cl
InChIKey: ANOKGYDFPACLQP-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: UVWLWMYLTMQHCW-AQPNWFMJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 490, ALogP 1.87, HBA 8, HBD 2, PSA 101.2, QED 0.64
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccs1
InChIKey: BPABEIOEVOPFMS-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 288.38, ALogP 2.78, HBA 5, HBD 1, PSA 58.12, QED 0.94
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: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  7 nM (pChEMBL 8.154999732971191)
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 His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
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 < 100000 nM (pChEMBL 4)
Descriptors: MW 484.58, ALogP 5.32, HBA 4, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CCOc1cc(CNC2CCCC2)ccc1OCc1ccc(F)cc1.Cl
InChIKey: XSNUAFCWLGSTLF-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 343.44, ALogP 4.84, HBA 3, HBD 1, PSA 30.49, QED 0.74
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: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
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: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 383.45, ALogP 2.79, HBA 6, HBD 1, PSA 87.66, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: RARYDGLIONLLKZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  14710 nM (pChEMBL 4.831999778747559)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: FOAKVRJLGKKMDS-LJQANCHMSA-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  5160 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 352.43, ALogP 3.01, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIKey: YKFITDVTDUOHEH-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6353 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.57, ALogP 4.36, HBA 9, HBD 2, PSA 96.78, QED 0.38
Compound (SMILES): CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1
InChIKey: XRADVZUPMFTAIH-HFJQGTKSSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 47831 nM (pChEMBL 4.320000171661377)
Descriptors: MW 495.53, ALogP 2.57, HBA 7, HBD 2, PSA 115.43, QED 0.66
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-CXUHLZMHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: 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 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: WFROKHSKVZFPCO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  114 nM (pChEMBL 6.942999839782715)
Descriptors: MW 444.41, ALogP 5.49, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: XEIBWMNIHZTHAS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 338.41, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COC(=O)c1cc(NC(C)=O)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: BOZWSLSLVQFFIA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.49, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.77
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), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2cccc(C#N)c2)ncn1
InChIKey: VKINFXFXNBENKX-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 295.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)CN1C2CCCC1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: CTHJPSUBSCTMHA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CXCR4 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(c2nc3ccccc3n2CC2CC2)CC1
InChIKey: IVQVSICGEXJWRU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.48, ALogP 4.08, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1
InChIKey: ONPOEUSDVIMQKS-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 342.4, ALogP 2.74, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: PCXCQYBQFBEPSZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 383.92, ALogP 4.81, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: SKHJXKHKCQDSOX-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: KVWWTCSJLGHLRM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 (unknown origin) assessed as reduction of IL-1beta production
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 368.84, ALogP 1.97, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccncc2)c1)c1ccccc1
InChIKey: RQYZNIPNXLUSAR-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCCC2)c1
InChIKey: JPTRKTMHROTNER-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 380.49, ALogP 5.25, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIKey: VQJLZFISLUXPQW-SPEDKVCISA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 17240 nM (pChEMBL 4.760000228881836)
Descriptors: MW 450.54, ALogP 1.96, HBA 6, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: LIOLIMKSCNQPLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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 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 0.88
Compound (SMILES): CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: POOFGLSZHOAORS-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 391.91, ALogP 5.88, HBA 3, HBD 1, PSA 30.49, QED 0.61