lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1
InChIKey: JHNMZEFCLAEZMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2cc(Cl)ccc2c1
InChIKey: CQXCKGHQLPJCRD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457, ALogP 6.63, HBA 5, HBD 1, PSA 59.06, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1
InChIKey: FDUYWEZSXUPRJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 478.62, ALogP 6.5, HBA 6, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)ccc(F)c1F
InChIKey: GIWRCSLENCJWTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)ccc12
InChIKey: JPGQURIKAYHUIV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.08, ALogP 4.54, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): Fc1cccc(CNC2=N[C@H](c3cccc(F)c3)[C@H](c3cccc(F)c3)N2)c1
InChIKey: WINIQPJCGMYACE-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.4, ALogP 4.64, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-FWJOYPJLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCN(CC(c1ccccc1)c1ccccc1)c1nccc(I)c1-3
InChIKey: XXZJVFPIKITEIG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 620.33, ALogP 7.79, HBA 2, HBD 1, PSA 31.92, QED 0.21
Compound (SMILES): O=C(O)CCN[C@H]1CCCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)C1
InChIKey: KKYZBXQAJXMBEC-CKMRVLJOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.09, ALogP 4.87, HBA 5, HBD 3, PSA 94.56, QED 0.46
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1Cl
InChIKey: AMLGZPQHVSFYSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.26, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(-c2ccccc2)c1
InChIKey: LNZSGSMSZGHDSE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.59, ALogP 6.49, HBA 5, HBD 1, PSA 59.06, QED 0.33
Compound (SMILES): CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1
InChIKey: JMCBXQUHXRJEAX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 282.39, ALogP 4.39, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LRXLXNDXXNBZCL-HUROMRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane
Measurement: Ki = 23.61 nM (pChEMBL 7.630000114440918)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-TVDBPQCTSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)c2ccccc2)cc1
InChIKey: BWTXTPWXTBTNHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.48, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCNc2ccccc2)cc1
InChIKey: FDHFMTGLJWTADB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.45, ALogP 5.33, HBA 3, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: JQRVWKXHWCBLFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.4, ALogP 2.68, HBA 6, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)cc(OC)c1
InChIKey: BMPYDZSFSPOLKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IQEMCJGIRQKPEX-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.39, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2C(=O)CCC2=O)cc1
InChIKey: BIGZYDNESLBIDW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.41, ALogP 3.37, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): CCN1CCC(Cc2ccc(C(=O)CCN(C)C)cc2)CC1
InChIKey: MJKBOVKEXYJGBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.46, ALogP 3.1, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CN)c3)cc2c2c1ncn2C
InChIKey: JNXWYRLSXQVBBC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.37, ALogP 2.62, HBA 5, HBD 3, PSA 84.55, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: QNRWGEATYXBJGY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.86, ALogP 4.58, HBA 3, HBD 0, PSA 29.31, QED 0.36
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CN(C)C)c3)cc2c2c1ncn2C
InChIKey: KGIXECNIEFMEFX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.48, ALogP 2.34, HBA 6, HBD 3, PSA 90.87, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: RALCQZCLOXHNSC-JIYJMNMHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.44, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCNC(=O)C2)c(C)c1
InChIKey: JBTVEVQSMGKPLP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.56, ALogP 2.66, HBA 5, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/B(O)O)cc1
InChIKey: JJOBVKVXRDHVRP-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 162
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1Cl
InChIKey: OOQXQFASDSBSMH-RWFYYTQISA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.89, ALogP 4.45, HBA 4, HBD 1, PSA 79.37, QED 0.48
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl
InChIKey: BAXNFLNEWDXYFQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.39, ALogP 4.69, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: UKQPBTRODNJZGL-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.48, ALogP 0.41, HBA 8, HBD 4, PSA 140.05, QED 0.22
Compound (SMILES): COc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: IHFDPIMIBYRHLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.42, ALogP 5.86, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1C[C@H]1CC[C@H](C(=O)Nc3cccc4cccnc34)CC1)[C@@H]1C=C[C@H]2C1
InChIKey: UQOJIGPIMOLYHM-XDOCLBHYSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.52, ALogP 3.79, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN2CCOCC2)c(C)c1
InChIKey: RZABBTRMTWBXBY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.5, ALogP 4.17, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccccc3OC)c2=O)cc1
InChIKey: NEAPDVWZTJLBTB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 0.41, HBA 9, HBD 4, PSA 149.28, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: ZQZPYXYBKICQDC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.56, ALogP 4.15, HBA 8, HBD 1, PSA 103.82, QED 0.55
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: MMZIRTMSQRLTRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.96, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COc1ccc(Cn2c(NCCCNC(=N)N)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: RJXOLZGNTCXFFZ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.39, ALogP 2.1, HBA 8, HBD 4, PSA 140.05, QED 0.19
Compound (SMILES): Clc1ccccc1COc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1
InChIKey: PGMONDSMQYHMDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.39, ALogP 7.77, HBA 3, HBD 0, PSA 35.01, QED 0.25
Compound (SMILES): CC(C)CNC(=O)CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1
InChIKey: TTYLBFYDVOFEBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.57, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)CC(c1nncn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIKey: PUNCQCSTQVHMNG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.91, ALogP 4.59, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): CC(C)C(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: SKHIBZUVRGLGIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.58, ALogP 3.99, HBA 8, HBD 2, PSA 114.82, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(CC3CCC(OC)CC3)c2=O)cc1
InChIKey: GFRDFKBKSOOVGA-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 459.55, ALogP 0.56, HBA 9, HBD 4, PSA 149.28, QED 0.23
Compound (SMILES): CCCC(c1nnc(C)n1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XBBPOZPLTBYZHN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.37, ALogP 5.85, HBA 5, HBD 0, PSA 57.74, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: XHUGCOUNHPKMDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.4, ALogP 8.83, HBA 3, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): CC(C)(CC(=O)NC1C2CC3CC(C2)CC1C3)Cc1nc(-c2ccccn2)no1
InChIKey: GAONNMVXNFBDLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.52, ALogP 4.03, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: PSFPFXQRWTYKOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.34, ALogP 1.66, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OC)c1
InChIKey: HTDGFRNLFBYUEO-VOXCCCEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 638.76, ALogP 5.1, HBA 7, HBD 3, PSA 112.49, QED 0.14
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIKey: QEBHUOACLHWAEG-IVSHIFORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 664.79, ALogP 5.65, HBA 7, HBD 3, PSA 112.49, QED 0.07
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: PIARWSPEDHQQNY-HYAUKLNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 702.77, ALogP 6.02, HBA 7, HBD 4, PSA 121.28, QED 0.05
Compound (SMILES): Fc1c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)cccc1C(F)(F)F
InChIKey: CGTFWGIWVIWUQF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 556.48, ALogP 8.64, HBA 3, HBD 0, PSA 35.01, QED 0.2
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: ZQTYSHNSWFSRTJ-MMSAGYDNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells assessed as cortisol level by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 2.13, HBA 3, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: DJNKPZHCFDLKGH-LOHFZDIYSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN(C)C)c(C)c1
InChIKey: MKBPSIGXBBYEBD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.53, ALogP 5.11, HBA 3, HBD 0, PSA 20.31, QED 0.34
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1
InChIKey: NEMXZEGROCPRLB-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 573.66, ALogP 3.4, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: JHZYSXKIQWSRHE-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 615.7, ALogP 3.6, HBA 7, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: JCUUWKUBIIMJSF-NLPFSADNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 686.82, ALogP 4.79, HBA 8, HBD 3, PSA 129.56, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: YBVRQIXRQLHGHQ-JKONGMBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 720.84, ALogP 5.34, HBA 8, HBD 3, PSA 129.56, QED 0.11
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: GFJNZKSBXZXYHT-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.39, ALogP 3.39, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): C[C@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-CYBMUJFWSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN(C)C)cc1Cl
InChIKey: BSXKQZASVPAQPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.3, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN2CCOCC2)c(C)c1
InChIKey: RMNWDULQKOVWMU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.57, ALogP 4.88, HBA 4, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: QLDYDHDTENAFAF-NPDCHJBDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 660.78, ALogP 4.26, HBA 8, HBD 3, PSA 129.56, QED 0.15
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: XBWLJTOPNFHUQX-TUDOCBHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 708.83, ALogP 5.71, HBA 8, HBD 3, PSA 129.56, QED 0.07
Compound (SMILES): Cn1c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)cc2ccccc21
InChIKey: VFJCBPIZXGHCID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.02, ALogP 7.64, HBA 4, HBD 1, PSA 42.74, QED 0.26
Compound (SMILES): N=C(NCCCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: GILFIGFCCGSEPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.47, ALogP 3.62, HBA 3, HBD 3, PSA 64.56, QED 0.38
Compound (SMILES): CCCCCCOc1ccc2c(c1)CC(CN(C)C)C2=O
InChIKey: XRRUCIHFSDMMFV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.42, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCCCCCCCCCCC/C(=C\CCCC(=O)O)[N+](=O)[O-]
InChIKey: ZNCCLONFJQTFGL-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RSFXTHIRRXEJJD-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.54, ALogP 2.33, HBA 8, HBD 5, PSA 175.47, QED 0.31
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: ZBNWVQXJYIJWEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.57, ALogP 8.58, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: WZTDVYLUJJBAFN-SLDRDFCHSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.29, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(C)CC2)cc1
InChIKey: UNISUAWDXBDHRH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.49, ALogP 3.47, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: GOOQJEUZMMNMFF-SPHOGXRMSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 717.78, ALogP -1.76, HBA 9, HBD 10, PSA 288.32, QED 0.07
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-KPLGQKMUSA-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 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): COc1cccc(CN(C)CCCn2c(=O)oc3ccccc32)c1
InChIKey: FRGDSLWOPJAZML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.4, ALogP 3.13, HBA 5, HBD 0, PSA 47.61, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: KNBKYJWSHYOTTH-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): CN1CCCN(C(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1
InChIKey: XGONRZNVOGGEMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.37, ALogP 0.95, HBA 5, HBD 1, PSA 73.71, QED 0.72
Compound (SMILES): CN(CCCCn1c(=O)oc2ccccc21)Cc1ccccc1Cl
InChIKey: IVLDOJSUMBBCAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.84, ALogP 4.16, HBA 4, HBD 0, PSA 38.38, QED 0.6
Compound (SMILES): CN(CCCCn1c(=O)oc2ccccc21)Cc1ccc(Cl)cc1
InChIKey: KXKJGNBXQXAIDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.84, ALogP 4.16, HBA 4, HBD 0, PSA 38.38, QED 0.6
Compound (SMILES): COCCNC(=O)c1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1
InChIKey: PCHZHSHXKCIBNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.43, ALogP 2.76, HBA 5, HBD 2, PSA 108.36, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: XHXQQNMOHJNIJD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.44, ALogP 3.78, HBA 7, HBD 2, PSA 93.57, QED 0.54
Compound (SMILES): CCCNc1nc2ccccc2c(=O)[nH]1
InChIKey: KCSKLFOUSOPWDI-UHFFFAOYSA-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 203.25, ALogP 1.74, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): COc1cccc(CNc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: HKOFKFRLVXKYIE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 3.27, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): O=C1CCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: VXIYTVJEIXMAQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 487.38, ALogP 7.02, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)Nc1cccc2ccccc12
InChIKey: CTSGSDZMMLKPCM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.21, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N(C)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: WIDMBOPKLMRSFC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.48, ALogP 4.41, HBA 6, HBD 1, PSA 71.89, QED 0.53
Compound (SMILES): CN1CCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1
InChIKey: OWJXFHJPHHEPNZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.35, ALogP 0.56, HBA 5, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)s1
InChIKey: TTYSBVYYRWWKNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.45, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: XSDOUTCGNPXQDF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.4, ALogP 3.54, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1nnn[nH]1
InChIKey: SZMXBVLFEKAFCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.43, ALogP 0.28, HBA 9, HBD 3, PSA 141.92, QED 0.53
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: ZZAPJOCTVLDGNQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.51, ALogP 4.4, HBA 7, HBD 2, PSA 89.91, QED 0.38
Compound (SMILES): NC[C@@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
InChIKey: YBRZCAKSBYWZTC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 1.79, HBA 5, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC(c1ccccc1)c1ccccc1
InChIKey: KOEMGZKYPZVGAO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.33, HBA 4, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): Cn1nnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIKey: ZQVRNPUHNSUWFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.46, ALogP 0.29, HBA 10, HBD 2, PSA 131.06, QED 0.58
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@H](O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: WAOMUZQRLPETGE-PBOBTCEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 690.92, ALogP 4.69, HBA 10, HBD 4, PSA 151.98, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human Aggrecanase 2
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(N2CCOCC2)c(OCCO)c1
InChIKey: KOIZRQXNKHUNGR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.53, ALogP 4.21, HBA 7, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): COc1cccc(Cl)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: KREYVOJKWKWTDE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.84, ALogP 4.56, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1Cl
InChIKey: NRBROKUHEWZPIP-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.99, ALogP 5.39, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1F
InChIKey: QFLHFFBCSDMNNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.81, ALogP 4, HBA 2, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)nc21
InChIKey: WWANSXDWVBPFTR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.55, ALogP 1.43, HBA 11, HBD 1, PSA 116.52, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)nc21
InChIKey: JYRVFYCHUFJOIV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.55, ALogP 1.43, HBA 11, HBD 1, PSA 116.52, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccn1
InChIKey: WJQBOBGVBBZLJU-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.8, ALogP 4.02, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: JURNIMBDYZFIHX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2[nH]1
InChIKey: NSUDWWBDUKUUMO-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 435.53, ALogP 2.32, HBA 4, HBD 3, PSA 116.62, QED 0.39
Compound (SMILES): Cc1cn2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2n1
InChIKey: MDYVWYZTJUXAIW-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 436.52, ALogP 1.48, HBA 6, HBD 2, PSA 118.13, QED 0.43
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JEWBJGBJGWCFIU-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDE from delta opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 557.65, ALogP 0.8, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN[C@@H](C)C2)cc1Cl
InChIKey: DRCFLTJGTPNADQ-JKSUJKDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 535.01, ALogP 4.2, HBA 5, HBD 1, PSA 55.89, QED 0.6