lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: JYYPZVBYHBGFJH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.78, ALogP 5.02, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-WFVDQZAMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: DJSDSCYFHLFABO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.46, ALogP 4.29, HBA 7, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: MRZJQHJHMLBKTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 4.88, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIKey: ZTLCFWVRTDYRQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.35, ALogP 5, HBA 4, HBD 3, PSA 93.18, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CCN(C)CC1
InChIKey: WZMNAAQWSDHSHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 560.66, ALogP 4.7, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES
Measurement: IC50 >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Nc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: UKUBGLJCBLBBTL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of voltage-gated Na channel 1.7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.62, ALogP 6.08, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIKey: OSSISQQUQBLCRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.57, ALogP 4.97, HBA 10, HBD 1, PSA 104.8, QED 0.33
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: HBQCSNGUYNULNE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.81, ALogP 5.51, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: WVHLQWNTAHENFP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.46, ALogP 5.64, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21 by spectrophotometry
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: QBINMYSOQKXQQY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin)
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: XOOCFOXUQTWFFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(F)c4)ncnc32)cc1
InChIKey: VSJMCLJTKQOXFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 399.83, ALogP 4.7, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.65, ALogP 5.33, HBA 4, HBD 2, PSA 100.9, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: YCGPRRDWIJIAAM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1F
InChIKey: ZLIFFWATVLSAPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: XLLRJKPTDUSPNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.56, ALogP 5.34, HBA 10, HBD 2, PSA 108.24, QED 0.29
Compound (SMILES): COc1cc2c3c(c1)-c1c(O)cccc1C[C@H]3N(C)CC2
InChIKey: UGNGRDRWDHJJJI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)/C=C/c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: PYKWUFWGJLDSGF-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.39, ALogP 5.75, HBA 4, HBD 2, PSA 81.15, QED 0.41
Compound (SMILES): NC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: QKEZZTSUDGCSDM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 3, PSA 107.17, QED 0.66
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: VLNXUZCOGPVFFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 329.36, ALogP 4.33, HBA 4, HBD 2, PSA 81.15, QED 0.59
Compound (SMILES): CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YTSGCQRBVYKQCC-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: A0A0H2UPP7
Assay: Inhibition of Streptococcus pneumoniae MTAN
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.37, ALogP 1.33, HBA 5, HBD 2, PSA 70.83, QED 0.87
Compound (SMILES): CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YYIVMSWPFALBOP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: A0A0H2UPP7
Assay: Inhibition of Streptococcus pneumoniae MTAN
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: SIZWDJIHABLBSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.48, ALogP 4.31, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: OYDJAYPDIUTXRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.51, ALogP 4.72, HBA 10, HBD 2, PSA 108.24, QED 0.33
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: TZOUNCJSFSDDCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Dissociation constant against Human Purine Nucleoside Phosphorylase was reported
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: RBVHBTLBKSWXCF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWBFWRIDEUVUDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.4, ALogP 2.24, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(CN3CCC3CO)c[nH]c12
InChIKey: QFAPYNGTGQGBFQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 234.26, ALogP -0.18, HBA 4, HBD 3, PSA 85.01, QED 0.69
Compound (SMILES): O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.11, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-XROMFQGDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: GHJDYBSUAPPIGA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 4.31, HBA 8, HBD 1, PSA 119.68, QED 0.33
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: UPNYTTDLLBLJGJ-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full length human ERbeta receptor expressed in human HEC-1 cells assessed as (ERE)2-pS2-luc reporter gene transcriptional activity
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: WMXJVMZHYLVNJK-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 254.25, ALogP 2.44, HBA 5, HBD 3, PSA 96.84, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: LOEOTKPIKIUVAL-OVCLIPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.26, ALogP 2.88, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DHSKSBMVWDEGIA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-RKDXNWHRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBSQTYHEGZTYJE-OETIFKLTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.63, ALogP 4.62, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: WEPRXBHWRJTPCH-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.44, ALogP 4.83, HBA 6, HBD 1, PSA 102.52, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIKey: WTKBNSXDRANLNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SFNDRKNZETUTKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.37, ALogP 4.72, HBA 4, HBD 3, PSA 93.18, QED 0.5
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)C3)c[nH]c12
InChIKey: FADVRXOASKIWLY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 234.26, ALogP -0.32, HBA 4, HBD 3, PSA 85.01, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.63, ALogP 2.56, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: XLRBLRVHHMWTKC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.45, ALogP 4.4, HBA 7, HBD 1, PSA 110.45, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: XEEJFCRYWIMJSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: SXSIVJXOXSHKPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12
InChIKey: TVECXYJHKWEHKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 68220 nM (pChEMBL 4.170000076293945)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: UCEFMBAVESDXLY-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.63, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: DLYHIJZSZUMFEL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: KENMZDPHYLZVEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.82, ALogP 5.37, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)(CO)C3)c[nH]c12
InChIKey: YYJBQFBSERVXHQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIKey: PXLJHQVPKCBLFJ-UXHICEINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 E291A mutant
Measurement: IC50 = 2117.2 nM (pChEMBL 5.670000076293945)
Descriptors: MW 467.92, ALogP 4.31, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIKey: CYBLECRKSFPWGB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.5, ALogP 5.67, HBA 8, HBD 3, PSA 116.95, QED 0.21
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: VYTMHGLYHLPDFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.36, ALogP 3.94, HBA 5, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: CVVQMBDTMYUWTR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.41, ALogP 4.67, HBA 6, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc23)c(O)c(O)c1O
InChIKey: PZNPHSABNYIWKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.48, ALogP 6.21, HBA 6, HBD 3, PSA 104.06, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: YRDYSQQOGNXODJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.55, ALogP 4.88, HBA 7, HBD 3, PSA 114.88, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VGYASWDHSIVABN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: XIDSPMAZIGCQNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.61, ALogP 4.09, HBA 10, HBD 1, PSA 92.82, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: FDPLIHXZXBGSNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 567.05, ALogP 4.74, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): CCCCOc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: KPLCCFOGSKCZSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 574.69, ALogP 5.26, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: ZJRFZMRNTYZEFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.27, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(I)cc1
InChIKey: RCEYCDMWOXGTCK-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.35, ALogP 3.9, HBA 3, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ORBLZICCCDMNSL-LEWJYISDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 E291A mutant
Measurement: IC50 = 7847 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.51, ALogP 3.91, HBA 3, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NFDWFYUVSMRVIT-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.55, ALogP 4.01, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: IDZXNZQRVWDXGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PPDRAKVBMOGGQJ-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.54, ALogP 1.94, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: OVHPQIOWPGMWFS-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.55, ALogP 1.52, HBA 6, HBD 5, PSA 173.48, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
InChIKey: VZVLCXRPEZHWGK-LOSJGSFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 651.71, ALogP 3.46, HBA 6, HBD 5, PSA 176.56, QED 0.28
Compound (SMILES): C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIKey: MXYATHGRPJZBNA-KRFUXDQASA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: GMLDZDDTZKXJLU-JKSUJKDBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 400.43, ALogP 3.02, HBA 7, HBD 0, PSA 72.45, QED 0.66
Compound (SMILES): COC(=O)c1c(C)cc(O)cc1O
InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.18, ALogP 1.19, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins followed by [3H]acetyl-CoA/histone addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OMMOSRLIFSCDBL-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1
InChIKey: KJGPBYUQZLUKLL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
InChIKey: KNJNBKINYHZUGC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as luciferase activity by transactivation assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-KDQGZELNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CLXXRDCPKAFZFM-NLNDANQGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 556.78, ALogP 7.51, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3
InChIKey: ZAALQOFZFANFTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Competitive inhibition of CYP2D6 (unknown origin) using dextromethorphan substrate
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: XIOGJRJKCCIQNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SDQCGYICPSEQGF-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 835.97, ALogP -0.38, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: WWTXVMIWFBVHQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.6, ALogP 5.4, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FVYCZVOQAJZLBF-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.55, ALogP 2.81, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIKey: OCSFKRCNTJAHRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: RFPBUBXFEAZKGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN(C)C)nc(-c3ccc(C)o3)n2)n1
InChIKey: AACWUFIIMOHGSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.44, ALogP 2.74, HBA 7, HBD 1, PSA 89.08, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CCN3CCOCC3)c2c1
InChIKey: AMKZZDIDSQZZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1092.15
Compound (SMILES): CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-RDGDOILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-GTJAIGCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1078.12
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78