lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCOC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: QMKKCSXWQRCGNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.69, ALogP 4.36, HBA 9, HBD 2, PSA 114.79, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: YPPAXXXPTKLXHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 584.7, ALogP 4.56, HBA 9, HBD 2, PSA 118.45, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2cc3n(c2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: RTPURNSEIFSFAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.66, ALogP 4.36, HBA 8, HBD 2, PSA 110.49, QED 0.36
Compound (SMILES): Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: KAFXDMKZXFSKPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.68, ALogP 5.44, HBA 8, HBD 2, PSA 105.56, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccccc2)n1
InChIKey: XDWKFYJFGPDNNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.6, ALogP 5.69, HBA 6, HBD 2, PSA 76.02, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2cccnc2)n1
InChIKey: DPZCKLWVLMWVDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.59, ALogP 5.09, HBA 7, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccnnc2)n1
InChIKey: NCOTZGCHOMGODF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.57, ALogP 4.48, HBA 8, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccncn2)n1
InChIKey: YJIJNQXINBEVOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.57, ALogP 4.48, HBA 8, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc3[nH]ccc3c2)n1
InChIKey: FSVHSKJYEXJZLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.64, ALogP 6.17, HBA 6, HBD 3, PSA 91.81, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc3ocnc3c2)n1
InChIKey: LNEYOHRDAXNEEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.61, ALogP 5.83, HBA 8, HBD 2, PSA 102.05, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccn3ccnc3c2)n1
InChIKey: VYGROVXFZCNUMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.62, ALogP 5.34, HBA 8, HBD 2, PSA 93.32, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CCN(C)CC3)cc2)n1
InChIKey: DONOECLEYDOSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 567.76, ALogP 6.5, HBA 7, HBD 2, PSA 79.26, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CC[C@@H](N(C)C)C3)cc2)n1
InChIKey: FQQRLPIWZUZZDQ-RUZDIDTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 582.77, ALogP 5.83, HBA 8, HBD 2, PSA 82.5, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1
InChIKey: BZDYUCUCABSNAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.66, ALogP 6.08, HBA 7, HBD 3, PSA 104.7, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-LJAQVGFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(CNc2nccs2)cc1
InChIKey: NKTNOCPVAAZXJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 303.43, ALogP 4.13, HBA 4, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CC(C)CCNc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: JDSMYKUUOQVDLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 289.4, ALogP 3.85, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: WBYXHZPHWCAWTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.4, ALogP 3.17, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC(C)(O)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: GSINYWQAHFZJDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.39, ALogP 2.49, HBA 5, HBD 3, PSA 91.32, QED 0.79
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: PGDWGJCQCURYFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.43, ALogP 3.91, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): O=C(CC1CCCN1)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: CPCOVXCUVCIEEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 330.41, ALogP 2.48, HBA 5, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): O=C(CC1CCNC1)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: YASYZUJSAWTGNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 330.41, ALogP 2.33, HBA 5, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): CCN(CC)CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: KKGWFGLSDOMJAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.51, ALogP 3.85, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CCN(CC)CCCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: CAHWXIVPCAZWCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.54, ALogP 4.24, HBA 5, HBD 2, PSA 74.33, QED 0.56
Compound (SMILES): CCN(CC)CCCCCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: WYGDKFREYAXKEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.59, ALogP 5.02, HBA 5, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIKey: DAULESOQOUCCBS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 667.01, ALogP 6.62, HBA 4, HBD 6, PSA 72.18, QED 0.05
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: LOUWFAPOSBCODT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 695.06, ALogP 6.71, HBA 4, HBD 6, PSA 72.18, QED 0.04
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: BYFZQRFZCVZFHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 723.11, ALogP 7.49, HBA 4, HBD 6, PSA 72.18, QED 0.03
Compound (SMILES): C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: CMYLUCRICUHSQW-NDEPHWFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.61, ALogP 5, HBA 4, HBD 3, PSA 85.29, QED 0.36
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: OFTSPVADFMQIGQ-QHCPKHFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.5, ALogP 3.29, HBA 3, HBD 3, PSA 85.29, QED 0.71
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1
InChIKey: VBYHYTJHKFQNCE-CPJSRVTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.54, ALogP 3.88, HBA 3, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3C[C@H](c4ccccc4)CC3=O)c2)C(=N)N1
InChIKey: VBYHYTJHKFQNCE-NLFFAJNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.54, ALogP 3.88, HBA 3, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1
InChIKey: HVNPDEJERIVIHY-DFBJGRDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.53, ALogP 4.02, HBA 3, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(=N)N1
InChIKey: NKKZPHNBIDCYOD-BIAFCPFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.99, ALogP 4.53, HBA 3, HBD 2, PSA 76.5, QED 0.7
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1
InChIKey: CRJMVCBGROOWHG-CYFREDJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.53, ALogP 3.27, HBA 4, HBD 2, PSA 89.39, QED 0.78
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(N3CC[C@H](c4ccccc4)C3)c2)C(=N)N1
InChIKey: HIOQLVRQFFMPPQ-RDPSFJRHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.55, ALogP 3.75, HBA 4, HBD 2, PSA 72.32, QED 0.79
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: IXLHCAZISVFYGN-XDHUDOTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.53, ALogP 3.85, HBA 3, HBD 3, PSA 85.29, QED 0.68
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: IXLHCAZISVFYGN-OSPHWJPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.53, ALogP 3.85, HBA 3, HBD 3, PSA 85.29, QED 0.68
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DNTJEWIAGFGJKP-DCOQOMBNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.61, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMIXAXLPZCFFCG-PKPLUMIQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HSZUVMCPJMHLOH-DFVHWATJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.64, ALogP 6.14, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ONUBRRGBGULBMO-NCIUOPSMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.66, ALogP 6.39, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@H]1[C@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-BQSOCLIVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H]1[C@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HSINOMROUCMIEA-CHNSCRKXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.66, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FNHCVZFFIXCRHR-LAOOXSSFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 402.58, ALogP 5.14, HBA 3, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: ZHAJBELUFTTYOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(N)nc2[nH]1
InChIKey: LVFKUVKLJZOPRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(N)nc3[nH]2)c1OC
InChIKey: XUQFRWXZBOXZQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.28, ALogP 1.32, HBA 7, HBD 3, PSA 119.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(C)c1
InChIKey: RCDBNYNKFLYGLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 3, PSA 100.71, QED 0.62
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: LJKCEMDJJBWQGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.26, ALogP 1.79, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: IBLGUDWOBDYFOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.16, ALogP 2.55, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: XOOFCHHRNCOFPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.26, ALogP 1.68, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(NC(C)=O)nc2[nH]1
InChIKey: IFARQEUNUFACMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 3, PSA 113.02, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(NC(C)=O)nc3[nH]2)c1OC
InChIKey: AUKQIOXDNIJPDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.32, ALogP 1.7, HBA 7, HBD 3, PSA 122.25, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccc(C)cc3C)[nH]c2n1
InChIKey: IHWHWDFGVWCQST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.32, ALogP 2.3, HBA 5, HBD 3, PSA 103.79, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: RERZHELNSZBVCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.3, ALogP 2.17, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: FRVLWXQOJQONBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.2, ALogP 2.93, HBA 5, HBD 4, PSA 119.58, QED 0.42
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(C)cc(Oc3ccccc3)c2)CC1
InChIKey: FVTJRFZPRKUCDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2ccc(C)c(Oc3ccccc3)c2)CC1
InChIKey: ZOZWIRWQSWWBBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: QDTNDGDKXXSUJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.52, ALogP 5.8, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(C)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CKKDVWOWAWTQRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.55, ALogP 6.11, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Cl)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CAQJBFDNASWNMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.97, ALogP 6.46, HBA 3, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): CCOc1cc(NC(=O)N2CCC(O)(CC(CC)CC)CC2)cc(Oc2ccc(F)cc2)c1
InChIKey: KGTVMJWJRLDBFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.57, ALogP 6.2, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CLTJXNBVCMJRPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.61, ALogP 7.73, HBA 4, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIKey: UHMGNZAQAHNGRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 531.63, ALogP 7.47, HBA 5, HBD 2, PSA 94.82, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: SBXWRRBHODFQNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 584.71, ALogP 7, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 198.22 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
InChIKey: XQIPJVCZJQBZLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccc3C(N)=O)c2)CC1
InChIKey: OOEWZQSZRIHFOW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccnc3)c2)CC1
InChIKey: SAPPQCBNZBHPLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccn3)c2)CC1
InChIKey: GQXAQOPTSBSULA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): Cl.c1ccc(C2CC3(N4CCCC4)CNCC2C(c2ccccc2)C3)cc1
InChIKey: FRIFQMDWNMUATD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in tail current at membrane potential of +20 mV
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.52, ALogP 4.4, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(O)c(O)c1)CC2=O
InChIKey: HBRZHLWALXQHQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): Cc1nn(-c2ccc(C(N)=O)c(NC3CC4CCCC(C3)C4NCc3ccccc3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: DTKOWMRRADITCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.72, ALogP 5.58, HBA 6, HBD 3, PSA 102.04, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(N)=O)c(NC3CC4CCCC(C3)C4N)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: UGEFUBPBVVZXCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 3.75, HBA 6, HBD 3, PSA 116.03, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C(N)=O)c(NC3CC4CCCC(C3)C4NCCO)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: HIQRLWWPABTMMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.65, ALogP 3.38, HBA 7, HBD 4, PSA 122.27, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: PSLDQXGRCCSOAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.66, ALogP 3.92, HBA 8, HBD 2, PSA 111.71, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: WIDKZUOFPWXKCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 4.31, HBA 8, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: RKFNSGYQBUSIRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.71, ALogP 4.7, HBA 8, HBD 2, PSA 111.71, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: OYMLEDQNEGJKIM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.74, ALogP 5.09, HBA 8, HBD 2, PSA 111.71, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: MIKYLDUBUPGRFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 587.76, ALogP 5.48, HBA 8, HBD 2, PSA 111.71, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIKey: DGDWELDRXNYFHM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 4.01, HBA 7, HBD 1, PSA 99.68, QED 0.58
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig jejunum assessed as reduction in histamine-induced contractions
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ccccc21
InChIKey: YCILWAXQVWGUKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.95, ALogP 5.14, HBA 5, HBD 0, PSA 63.91, QED 0.37
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ncccc21
InChIKey: QPFMDQIGSMMVDA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.94, ALogP 4.54, HBA 6, HBD 0, PSA 76.8, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIKey: DRGVJVOOFKKBQN-NNPJNUEMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.62, ALogP 5.41, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIKey: LZUIELTTXOOADX-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.65, ALogP 6.05, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human PPLS-HA-tagged-GPR88 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET based LANCE assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIKey: QDCZQQGALKMLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 1.37, HBA 9, HBD 1, PSA 115.13, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: DRQAOQQVQRJQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 6831 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.39, ALogP 0.78, HBA 8, HBD 1, PSA 125.88, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)Cn2cc(C[N+](C)(C)C[B-](F)(F)F)nn2)CC1)C(C)C)C(N)=O
InChIKey: JMALEARASUKGMG-JDVXICTGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I-Tyr4]bombesin from GRPR (unknown origin) expressed in human PC3 cells after 45 mins by gamma counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1501.54
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: OAEVWQRDEIRERG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.94, ALogP 3.37, HBA 4, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): Cc1sc2nc(CCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: AXGYSYZIFFKCAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.23, QED 0.65
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: WAVPQRDHOFHTLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.59, ALogP 4.14, HBA 5, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): Cc1cc2c(=O)[nH]c(CCCCCN3CCN(Cc4ccccc4)CC3)nc2s1
InChIKey: RSFCFVOFSOMVAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.59, ALogP 3.82, HBA 5, HBD 1, PSA 52.23, QED 0.57
Compound (SMILES): Cc1sc2nc(CCCCCN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: SGQOVLUMNHAQHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.63, ALogP 5.27, HBA 4, HBD 1, PSA 48.99, QED 0.5
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4cccc(Cl)c4)CC3)[nH]c(=O)c2c1C
InChIKey: CWBVWYGOIXVVNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.03, ALogP 4.79, HBA 5, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C
InChIKey: TTYJIKZZNFYXQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 445.03, ALogP 4.79, HBA 5, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: SFSLXKQLJWRWRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.48, ALogP 3.07, HBA 4, HBD 1, PSA 52.23, QED 0.68
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: FNQZERHMAKBUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 396.92, ALogP 3.72, HBA 4, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: YQRMDYPCLYFDTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.92, ALogP 3.72, HBA 4, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: ZETUNGOINIFMTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 376.5, ALogP 3.46, HBA 4, HBD 1, PSA 52.23, QED 0.64