lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2CO)c1)c1c(Cl)cccc1Cl
InChIKey: VPWDVXYZRVBPPK-ONGXEEELSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 380.23, ALogP 3.21, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): N#C[C@@H]1C[C@@H]1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: QVALIZDLWGTJJH-ONGXEEELSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 375.21, ALogP 3.74, HBA 4, HBD 2, PSA 94.88, QED 0.85
Compound (SMILES): CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIKey: FHCIKJABQDYUJK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.48, ALogP 2.66, HBA 7, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCC(CC)c1nn(CCO)c2c1N=C(c1ccccc1)CNC2=O
InChIKey: WDFOZMDHGRGPRF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.43, ALogP 2.64, HBA 5, HBD 2, PSA 79.51, QED 0.85
Compound (SMILES): CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIKey: WZSOTKLNDCZYAU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.54, ALogP 3.53, HBA 7, HBD 2, PSA 97.33, QED 0.57
Compound (SMILES): CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIKey: HSLAQFXGFHFEFU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.51, ALogP 3.05, HBA 7, HBD 2, PSA 97.97, QED 0.66
Compound (SMILES): CCC(CC)c1nn(CCCO)c2c1N=C(c1ccccc1)CNC2=O
InChIKey: ZVIAZPYEOAIGSB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.45, ALogP 3.03, HBA 5, HBD 2, PSA 79.51, QED 0.8
Compound (SMILES): CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIKey: FSYSOQAXVZSDSJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.52, ALogP 2.92, HBA 7, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3cc(C)nc3C)cc1)CNC2=O
InChIKey: JXMGSHJTXOLNAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.54, ALogP 3.23, HBA 7, HBD 2, PSA 97.33, QED 0.62
Compound (SMILES): CC(C)c1nccn1-c1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1
InChIKey: CPIWMCKHHWEDQT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.54, ALogP 3.35, HBA 7, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OO
InChIKey: VARWJHISQMNBCS-APWZRJJASA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 464.52, ALogP 3.27, HBA 8, HBD 3, PSA 121.97, QED 0.26
Compound (SMILES): CCN1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: XHKHCAAZYLLMSQ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.41, ALogP 6.43, HBA 2, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CCN1C(=O)C2(CCc3ccccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: CAWAIJCKLBAFPM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.46, ALogP 5.62, HBA 2, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN1C(=O)N(c2cccc(OC)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: LZFKIYPWIQCOIM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.44, ALogP 6.44, HBA 3, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): CCN1C(=O)N(c2ccc(OC)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: SNZJYXZSEFMOER-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.44, ALogP 6.44, HBA 3, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): CCN1C(=O)N(c2ccc(O)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: MDIBRZHIXLGGFE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.41, ALogP 6.14, HBA 3, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): CCN1C(=O)N(c2ccc(C)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: FRZGEZNFPGNDHS-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.44, ALogP 6.74, HBA 2, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CCN1C(=O)N(c2cccc(C(=O)NC)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: CPBVZXNWZWISDE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.46, ALogP 5.79, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CCN1C(=O)N(c2ccc(C(=O)NC)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: CHFFLYSVAFXEDG-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.46, ALogP 5.79, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CCN1C(=O)N(c2cccc(C(=O)NCCN3CCOCC3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: IXCGDURZGVEKRZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 581.6, ALogP 5.49, HBA 5, HBD 1, PSA 85.43, QED 0.4
Compound (SMILES): CCN1C(=O)N(c2ccc(O)c(C)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: FLYQTHHVARDDTM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.44, ALogP 6.44, HBA 3, HBD 1, PSA 64.09, QED 0.49
Compound (SMILES): CCN1C(=O)N(c2cc(C)c(O)c(Cl)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: WYDHRJBYFWLIOU-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.88, ALogP 7.1, HBA 3, HBD 1, PSA 64.09, QED 0.43
Compound (SMILES): CCN1C(=O)C2(CCc3c(O)cccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: ZFFIAXOCNGXDJI-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.46, ALogP 5.33, HBA 3, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CCN1C(=O)C2(CCc3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: SFSAADWACSNSGA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.46, ALogP 5.33, HBA 3, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CCN1C(=O)C2(CCc3ccc(O)cc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: STEJREOEZXLZME-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 466.46, ALogP 5.33, HBA 3, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CCN1C(=O)C2(CCc3cc(OC)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: AQDPSNWSEXYDJN-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.49, ALogP 5.63, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CN1C(=O)C2(CCc3cc(N)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: XDRCQCODBBMWEN-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.45, ALogP 4.81, HBA 3, HBD 1, PSA 66.64, QED 0.43
Compound (SMILES): CN1C(=O)C2(CCc3cc(NC(=O)[C@@H]4CCCN4)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: WLMCIGOMLPRBAJ-QASNXKAYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.57, ALogP 4.92, HBA 4, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): CCN1C(=O)C2(CC(=O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: NUCDHSFIDUEGJK-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.44, ALogP 4.97, HBA 4, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): CCN1C(=O)C2(CC(O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: FMACDHGVZRFNDC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.46, ALogP 4.82, HBA 4, HBD 2, PSA 81.08, QED 0.51
Compound (SMILES): CCN1C(=O)C2(CC(N)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: VVUSTJCAAGXHSG-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.47, ALogP 4.78, HBA 4, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): CCN1C(=O)C2(CC(C)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: JSGUOWPTTFDGBZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 480.49, ALogP 5.89, HBA 3, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): CCC1CC2(C(=O)N(CC)c3ccc(C(F)(F)F)cc3N(c3ccccc3)C2=O)c2ccc(O)cc21
InChIKey: MRGHZWOFBPMDEU-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.51, ALogP 6.28, HBA 3, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): CCN1C(=O)C2(CC(C(C)C)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: KNFOGUUABDLSOM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.54, ALogP 6.52, HBA 3, HBD 1, PSA 60.85, QED 0.41
Compound (SMILES): CC(C)CCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: YAOJEHCXNSTNAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.53, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: PIIJIDXGYZBGMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 1769 nM (pChEMBL 5.75)
Descriptors: MW 368.48, ALogP 3.08, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(n(CCCN3CCOCC3)c1=O)CCCCCC2
InChIKey: KINYMFFVXLNZAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.58, ALogP 3.16, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCCCn1c2c(cc(C(N)=O)c1=O)CCCCCC2
InChIKey: XJMCBLAMFJBKFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.38, ALogP 2.41, HBA 3, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)C)c1=O)CCCCCC2
InChIKey: UACCBPYRSMYMSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 318.46, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
InChIKey: IVUOVVRJRKZZQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from mouse brain CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.53, ALogP 4.37, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3CCN(C)CC3)c1=O)CCCCCC2
InChIKey: NTSQQRGUOXVMIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.54, ALogP 3.13, HBA 4, HBD 1, PSA 54.34, QED 0.86
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)(C)c3ccccc3)c1=O)CCCCCC2
InChIKey: XKQLZFUAJDEKLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCCc3ccccc3)c1=O)CCCCCC2
InChIKey: FAQHPPMVEUVAKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 380.53, ALogP 4.28, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: SGXKUDSIRVCXTR-IZAXUBKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: VPRGZBLRSGAWRB-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCC2)CC1
InChIKey: LWQGADGEVSJGPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.46, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 422.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: YLJQVYWTNUVLEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: AFKOBULTASCVMS-PMSBKCLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 368.57, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: KGUVKPUXAPIJSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: BEWDVGPOPIFWLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1CCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: UWHCRJORVQCFBL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: OOLFHBYKMZMHBX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)CCN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: BPZOKZNEIMNZDY-JLLNUNJDSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans MY1055 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1160.2
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: XJBZLPUMHKZBLW-WFDZVADRSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1131.2
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DFQUSLQYURJBIT-KGPSKUFKSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 1079.26
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChIKey: KQXCDPHUUZMFML-FLSQILTGSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1174.23
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZXXWQHJJTYRVST-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 833, ALogP 1.58, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIKey: OOOQPXIKDXSCRA-BVWCKYCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ONBTXPSIQFFZPI-FBYZWIEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1102.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: HKYFTGIURHUTRW-LGXZQHJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1231.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: BDZOQFBBMRXVPH-PRJVLWKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1417.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: PLUMIBDAPFTPHI-DDDCEGLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1725.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XTEZWFLMGFMXTK-QBJQTMLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1975.43
Compound (SMILES): NC(=O)[C@@H]1C[C@@H]1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: KBRRGVANIWZIIS-ZJUUUORDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.23, ALogP 2.7, HBA 4, HBD 3, PSA 114.18, QED 0.72
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c1)c1c(Cl)cccc1Cl
InChIKey: ZQESTSKYTMDTFO-ZJUUUORDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.21, ALogP 3.3, HBA 4, HBD 3, PSA 108.39, QED 0.72
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2nn[nH]n2)c1)c1c(Cl)cccc1Cl
InChIKey: SXPOSQNAHUKWLG-ZJUUUORDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.24, ALogP 2.9, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2nnc[nH]2)c1)c1c(Cl)cccc1Cl
InChIKey: ZGGZJVWMDDQGRG-MNOVXSKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.26, ALogP 3.5, HBA 5, HBD 3, PSA 112.66, QED 0.59
Compound (SMILES): N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: TZBYGJGLZFYXII-GXFFZTMASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.2, ALogP 3.81, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl
InChIKey: FUMRKDIKPPCMOS-JOYOIKCWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.74, ALogP 3.42, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: NKALKXMQBFLGQI-CMPLNLGQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as IL-12/IL18-stumulated IFNgamma production
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.75, ALogP 3.29, HBA 4, HBD 2, PSA 94.88, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: ZRNCYWMVVCCKCJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.22, ALogP 3.57, HBA 4, HBD 3, PSA 97.11, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIKey: LPXDHIRCWKEQDI-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 by electrophysiology assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIKey: ZFQNMWDSOWCBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2Cl)CC1
InChIKey: GDJLOVJLXXMXQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 588.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 456.97, ALogP 4.74, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1
InChIKey: WAOPEABKCJQXOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 940.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in CHOK1 cells coexpressing Galpha15 assessed as inhibition of agonist-induced response incubated for 60 mins in incubator followed by 15 mins at room temperature by FLIPR assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QNUVGIFFQGUVAD-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 by electrophysiology assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc12
InChIKey: FYUOXXGVZBYRIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
InChIKey: GGSRAEIJVWEHDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 548.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(C)c2oc1=O
InChIKey: SORWMUISOITOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 607.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.56, ALogP 6.04, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NHVPTHMDFCUGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.57, ALogP 6.92, HBA 6, HBD 0, PSA 68.71, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(=O)oc3cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)ccc23)c1
InChIKey: NSSKEUGUCIYDNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.61, ALogP 6.79, HBA 7, HBD 0, PSA 77.94, QED 0.15
Compound (SMILES): O=c1cc(-c2cccs2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: IKMSNBKYOWTWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 6.84, HBA 7, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BIMOEXMWKRFASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.48, ALogP 5.03, HBA 6, HBD 0, PSA 68.71, QED 0.31
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ULSQITNJPZBJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 305.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.54, ALogP 5.81, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: YIIXRNABTOPDGG-NSCUHMNNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.49, ALogP 5.2, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: LAFPJOIXDXNYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 452.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.48, ALogP 4, HBA 7, HBD 1, PSA 88.94, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NGQMIUZGTLTNIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1569.2 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.55, ALogP 5.36, HBA 7, HBD 1, PSA 88.94, QED 0.29
Compound (SMILES): O=C1CC(c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2O1
InChIKey: AKQZHGSOGBAINA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 558.9 nM (pChEMBL 6.25)
Descriptors: MW 514.6, ALogP 6.45, HBA 6, HBD 0, PSA 64.8, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2)CC1
InChIKey: ZGRZSPGWXYXGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 809.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.5, ALogP 4.8, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BBJKRLWPMXNPAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.54, ALogP 5.67, HBA 6, HBD 0, PSA 68.71, QED 0.25
Compound (SMILES): CCCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: GIDGVDNPMPUBGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.56, ALogP 6.06, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): CC(C)c1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: JVPQOCXXFJGONB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 6.24, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1cc(C2CC2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: QBWHDSKMMPTKKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: FNGTXUBPHNJKKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 897.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 0, PSA 58.81, QED 0.45
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: DCQJTNUDIGPAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1456.1 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.48, ALogP 5.11, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1
InChIKey: JKWRGSOYBLOWMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1679.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 408.5, ALogP 3.78, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc12
InChIKey: ZJINFGDUUYACDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 256.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.51, ALogP 4.99, HBA 5, HBD 0, PSA 59.75, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: DUJFXRUXRHGTCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 3.58, HBA 6, HBD 0, PSA 80.06, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: LGHHLNJMNKPPHU-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 by electrophysiology assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1
InChIKey: WTEPEXIENVWZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 469.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4