lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain E217A mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human wild-type plasma kallikrein catalytic domain after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 9.93 nM (pChEMBL 8)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu-opioid receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Partial agonist activity at mouse MC3 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1024.2
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in 1321N1 cells assessed as seretonin-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in 1321N1 cells assessed as seretonin-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA5 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q61772
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA7 (Ala30 to Pro549 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del (746 to 750) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain E217R mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain E217A mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human norepinephrine transporter stably expressed in HEK293 cells after 30 mins by neurotransmitter transporter uptake assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1074.26
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human wild-type 5-HT7 receptor expressed in HEK cells assessed as seretonin-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human wild-type 5-HT7 receptor expressed in HEK cells assessed as seretonin-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA6 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Mus musculus
UniProt: O09127
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA8 (Gly27 to Arg540 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain E217R mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human serotonin transporter transporter stably expressed in HEK293 cells after 30 mins by neurotransmitter transporter uptake assay
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1074.26
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human wild-type A2A receptor expressed in CHO-K1 cells assessed as NECA-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human wild-type A2A receptor expressed in CHO-K1 cells assessed as NECA-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA7 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09759
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from N/C-terminal recombinant rat EphB1 (Met18 to Gln538 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein by surface plasmon resonance assay
Measurement: Kd = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild-type A3 receptor expressed in CHO-K1 cells assessed as IB MECA-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild-type A3 receptor expressed in CHO-K1 cells assessed as IB MECA-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA8 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P54763
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant N/C-terminal 6-his tagged mouse EphB2 (Val27 to Lys548 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein by surface plasmon resonance assay
Measurement: Kd = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human wild-type alpha 1A receptor expressed in CHO cells assessed as EP-induced calcium by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human wild-type alpha 1A receptor expressed in CHO cells assessed as EP-induced calcium by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Displacement of biotinylated ephrin-B1-Fc from EphB1 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P54754
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant mouse EphB3 (Leu 30 to Thru537 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor stably expressed in CHO cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human wild-type alpha 2A receptor expressed in CHO-K1 cells assessed as epinephrine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human wild-type alpha 2A receptor expressed in CHO-K1 cells assessed as epinephrine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Displacement of biotinylated ephrin-B1-Fc from EphB2 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tag mouse recombinant EphA2 (Ala22 to Ala535 residues) assessed as inhibition constant preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5-HT1D receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human wild-type alpha 2C receptor expressed in CHO-K1 cells assessed as epinephrine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human wild-type alpha 2C receptor expressed in CHO-K1 cells assessed as epinephrine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Displacement of biotinylated ephrin-B1-Fc from EphB3 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7A receptor stably expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human wild-type AGTR1 receptor expressed in CHO-K1 cells assessed as angiotensin-2-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human wild-type AGTR1 receptor expressed in CHO-K1 cells assessed as angiotensin-2-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Displacement of biotinylated ephrin-B1-Fc from EphB4 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A receptor after 90 mins by scintillation counting method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human wild-type AVPR1A receptor expressed in CHO-K1 cells assessed as vassopressin-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human wild-type AVPR1A receptor expressed in CHO-K1 cells assessed as vassopressin-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Displacement of biotinylated ephrin-B1-Fc from EphB6 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D receptor after 90 mins by scintillation counting method
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonist activity at human wild-type CCKA receptor expressed in CHO-K1 cells assessed as CCK8-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonist activity at human wild-type CCKA receptor expressed in CHO-K1 cells assessed as CCK8-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated-ephrin-A1-Fc from EphA2-Fc receptor (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha 2A receptor stably expressed in MDCK cells after 90 mins by scintillation counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human wild-type M3 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human wild-type M3 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha 2B receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human wild-type M1 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human wild-type M1 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced calcium by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha 2C receptor stably expressed in MDCK cells after 90 mins by scintillation counting method
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human wild-type M2 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human wild-type M2 receptor expressed in CHO-K1 cells assessed as acetylcholine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 human recombinant beta 1 adrenergic recptor expressed in CHO Flp-In cells after 90 mins by scintillation counting method
Measurement: Ki = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human wild-type D1 receptor expressed in CHO cells assessed as dopamine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human wild-type D1 receptor expressed in CHO cells assessed as dopamine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human wild-type D2 receptor expressed in CHO-K1 cells assessed as dopamine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human wild-type D2 receptor expressed in CHO-K1 cells assessed as dopamine-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human wild-type ETA receptor expressed in CHO-K1 cells assessed as endothelin-1-induced calcium by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human wild-type ETA receptor expressed in CHO-K1 cells assessed as endothelin-1-induced calcium by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human wild-type opioid-delta 1 receptor expressed in CHO-K1 cells assessed as DPDPE-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human wild-type opioid-delta 1 receptor expressed in CHO-K1 cells assessed as DPDPE-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human recombinant 5-HT2C receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human wild-type opioid-kappa 1 receptor expressed in CHO-K1 cells assessed as U50488-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human wild-type opioid-kappa 1 receptor expressed in CHO-K1 cells assessed as U50488-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Non-competitive antagonist activity at human recombinant 5-HT2B receptor stably expressed in HEK cell membrane by schild plot method
Measurement: Kd = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human wild-type opioid-mu receptor expressed in CHO-K1 cells assessed as DAMGO-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human wild-type opioid-mu receptor expressed in CHO-K1 cells assessed as DAMGO-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO-K1 cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO-K1 cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO-K1 cells assessed as calcium level by FDSS assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in 1321N1 cells assessed as cAMP by HTRF assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in 1321N1 cells assessed as cAMP by HTRF assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human wild-type 5-HT7 receptor expressed in HEK cells assessed as cAMP by HTRF assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15