lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant histamine H1 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant histamine H1 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant histamine H3 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant histamine H3 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: LRFVSHVAQRCXJH-WEZIJMHWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosphatidylcholine as substrate incubated for 18 hrs by non-linear regression analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 648.82, ALogP 7.33, HBA 6, HBD 4, PSA 138.21, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1
InChIKey: OUXAHVRWFHOKHY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 397.5, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
InChIKey: FAJZOFHZLDUFEM-VIFPVBQESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.35, ALogP -1.46, HBA 7, HBD 4, PSA 136.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H](CO)C(=O)NO)cc1
InChIKey: VDUBALDTEGAJSW-JOYOIKCWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.38, ALogP -2.09, HBA 8, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1
InChIKey: PCRITYAGTCCZEK-SECBINFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.3, ALogP -1.16, HBA 6, HBD 4, PSA 124.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: YNIHTMMJQXUNPE-GMSGAONNSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 304.32, ALogP -0.77, HBA 6, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: KHCZZISCPQRODX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 292.29, ALogP -0.69, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: OEHVKBKRRIUTOR-HNNXBMFYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.42, ALogP 0.2, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): Cl.c1ccc2c(N=C3NCCN3)n[nH]c2c1
InChIKey: MSYWDLFJDMREGG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 201.23, ALogP 0.74, HBA 2, HBD 3, PSA 65.1, QED 0.64
Compound (SMILES): Cl.Clc1cccc2[nH]nc(N=C3NCCN3)c12
InChIKey: XDWACKVIRRKDJY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: RZNCNCRCWCXHGB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): Cl.Clc1cccc2c(N=C3NCCN3)n[nH]c12
InChIKey: VNOAFBPFZCXWHI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: CNBLGGYQBCKUKJ-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.42, ALogP 4.2, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZBUKLPRLOKVWJG-JBDRJPRFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: DPMOGEIHEVCZMA-XKNYDFJKSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 203.28, ALogP -0.38, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: QMSPEQOEFDFBDC-NAKRPEOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 217.31, ALogP 0.01, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZHCDSIQDIBIMCV-BJDJZHNGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: SDYXGHBDCJJNMV-CYDGBPFRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 245.36, ALogP 0.79, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC.Cl
InChIKey: MJLLZROGIFJFJJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XEKVJMPQTXWWOQ-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YMLRDCWFYCGDMG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BGWMCYCHLWPGRV-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.91, ALogP 3.09, HBA 5, HBD 1, PSA 92.5, QED 0.6
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YYSOPQXCDUWSPV-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.55, ALogP 4.24, HBA 5, HBD 1, PSA 92.5, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-WMLDXEAASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: MKBQEFGSEWRCKX-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.49, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: WEVBYBXURYFREE-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 421.47, ALogP 3.31, HBA 4, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: UILSBGCHDOPRQV-QOBPCVTDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.53, ALogP 3.94, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: XJXZIBHKBKXCGX-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: BLYMEBNUHVMONG-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.53, ALogP 4.09, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: GBNBXJFLMKNJTC-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 465.53, ALogP 3.32, HBA 5, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: WCHVNGMNPCXFCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.51, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: CNZRLUJNVLWQBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.59, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C(C)(C)C
InChIKey: GSORWXVWMXUESR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.52, ALogP 4.4, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: XVGJQASFRRXJNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.64, ALogP 6.04, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: OQCIVVIWXFKWDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 432.61, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: RRNZJIUGNONERQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.66, ALogP 6.43, HBA 3, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: FGWRYMHPXJPSPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.55, ALogP 5.01, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: JMTWRSDESYFLOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.58, ALogP 5.4, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: KDTHTYYXAAWQAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 432.61, ALogP 5.79, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: VAYYGQWEIKYLAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 366.51, ALogP 4.77, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: YXISMWCSIDPYTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.49, ALogP 3.84, HBA 4, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccccc1
InChIKey: OYOAATKQFOAFCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.45, ALogP 5.98, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: UMFFBPYHXHNTFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: KYZRQIMYISZQGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.95, ALogP 5.42, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: BIRMGFPCHVWZNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.9, ALogP 6.63, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=S)cc1-c1ccccc1
InChIKey: BHEHZUIHMUOESF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.65, ALogP 6.77, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=S)cc1-c1ccccc1
InChIKey: ICXUYCAXPDJQSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.57, ALogP 6.14, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): CCCCCn1cc(NC(=O)OC(C)(C)C)c(=O)cc1-c1ccccc1
InChIKey: UFDYDJZMNDNHGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.47, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCCCCn1cc(NC(=O)C2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: FDWCSFDJVYUHFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.51, ALogP 5.22, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: LLYDHPYAMNHNIM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481, ALogP 4.02, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: ISCFWDSEWHMZOJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.45, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(C)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: HWQSQWILDDXRQJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.03, ALogP 4.33, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: JUTMYSXKSLZJQM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.99, ALogP 4.16, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC)ncc1Cl
InChIKey: QXGDVAINKPZMRY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.92, ALogP 4.47, HBA 8, HBD 3, PSA 117.71, QED 0.47
Compound (SMILES): CCOC(=O)N1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: RXXOBMLZTZLIBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.95, ALogP 4.86, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC(C)C)ncc1Cl
InChIKey: LVFUTSYJVODLJN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.97, ALogP 5.25, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCOC)ncc1Cl
InChIKey: DQILXXVPFRTBOV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.97, ALogP 4.49, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCCN(C)C)ncc1Cl
InChIKey: RXHZFWROLBERDL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.04, ALogP 4.79, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: LJLGXYINGWGHHA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3CCN2CCCC2)ncc1Cl
InChIKey: LZTCIQQQJPOCLA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.04, ALogP 4.8, HBA 8, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl
InChIKey: BMHPQMHATYLSKA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.88, ALogP 4.31, HBA 7, HBD 4, PSA 100.2, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(C)=O)ncc1Cl
InChIKey: WIXBTAOMGMZCEY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)CN2CCCC2)ncc1Cl
InChIKey: SSAJMZMXAVVRKS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.03, ALogP 4.33, HBA 8, HBD 3, PSA 111.72, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)COC)ncc1Cl
InChIKey: DNRDWKZUFWVTKE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.95, ALogP 3.88, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: QMDSNSHMWIVCND-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl
InChIKey: CZVMMNLRDFMWFN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIKey: DNVHYSBDUBOLFU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 527.03, ALogP 4.31, HBA 10, HBD 2, PSA 93.24, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC
InChIKey: IZIDFGQXIWTIKN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.06, ALogP 5.16, HBA 9, HBD 2, PSA 101.08, QED 0.39
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: MKNXBDPSGZZPKP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 569.11, ALogP 4.52, HBA 10, HBD 2, PSA 93.24, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CCS(C)(=O)=O)CC2
InChIKey: HTOHTWMWPRZGEK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 617.17, ALogP 3.92, HBA 11, HBD 2, PSA 118.15, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: JVCFOBYUGHIPJO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 511.03, ALogP 4.12, HBA 8, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(N)=O)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: NJPLUFOJYZAGOK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.05, ALogP 3.22, HBA 9, HBD 3, PSA 134.94, QED 0.36
Compound (SMILES): CNC(=O)CN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: JHDOOEWAYCGNBZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.11, ALogP 3.62, HBA 10, HBD 3, PSA 113.11, QED 0.35
Compound (SMILES): COCCOc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: ZGBMHLAMQUGCST-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 585.11, ALogP 4.15, HBA 10, HBD 2, PSA 110.31, QED 0.3
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C#N)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: CPVCXTGQEFSNOQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.04, ALogP 3.99, HBA 9, HBD 2, PSA 115.64, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: YMVVZENKOZBFDW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.05, ALogP 4.13, HBA 9, HBD 2, PSA 101.08, QED 0.41
Compound (SMILES): Cc1ccc(-c2cn(C3CCCCC3=O)nn2)cc1
InChIKey: GYLRZQXVSISSMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.83
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: DOUUUDLTKJRZKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 397.54, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: AKLPJZCEMGVEQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.45, ALogP 2.77, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: CCAKTJSSELVUBW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 452.35, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCOCC2)cc1
InChIKey: QOTOHHRBFZRQIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 406.48, ALogP 3.13, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): O=c1cc(OCc2ccccc2F)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: GJOARULBWVWENP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2cccc(F)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: RRRMNLLTGSQHGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: JLBZQGVJKAWCSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53