lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: OFLBGZYKVKBXOL-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 390.42, ALogP 0.98, HBA 5, HBD 5, PSA 162.44, QED 0.33
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: NQTURGBOIHYIKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 390.42, ALogP 0.98, HBA 5, HBD 5, PSA 162.44, QED 0.33
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCCCC(=O)Nc2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: KOAACDTUGNMLOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.45, ALogP 1.37, HBA 5, HBD 5, PSA 162.44, QED 0.24
Compound (SMILES): CSc1ccccc1OCCN1CCC(NC(=O)c2cccs2)CC1
InChIKey: MQEBSURGECYFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 376.55, ALogP 3.74, HBA 5, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccs1
InChIKey: VFIVFVFGIXKVGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.55, ALogP 4.69, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: QUVFEIAGJQJKEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.05, ALogP 3.95, HBA 6, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: GYZVAIIQJIJBDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.05, ALogP 4.89, HBA 5, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NC1CCN(CCSc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: PYLCVBMIDLOLFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.63, ALogP 5.17, HBA 4, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2ccccc2C(C)C)C1
InChIKey: HQDFVBNAAKOTJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 396.53, ALogP 4.09, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(NC(C)=O)c2)C1
InChIKey: LQSFQBRLPOTWNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.5, ALogP 2.93, HBA 5, HBD 2, PSA 79.9, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2ccccc2-c2ccccc2)C1
InChIKey: OEDUGORPKTWVRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 430.55, ALogP 4.64, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(-c3ccccc3)c2)C1
InChIKey: NQDBGYUMMABVHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.55, ALogP 4.64, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CCOc2ccccc2-c2ccccc2)C1
InChIKey: PBBXMRSAGQVCLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.52, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CCSc2cccc(Cl)c2Cl)C1
InChIKey: HNMBLRKSPJPQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.38, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(NC1CCN(CCOc2cccc(-c3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: CLTQTINJWOQTJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.49, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cccc(F)c1
InChIKey: HGFWEERVCRRFSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.48, ALogP 3.59, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NC1CCN(CCSc2cccc(Cl)c2Cl)C1)c1ccc2ccccc2n1
InChIKey: FUOKCOLCLIHXST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.4, ALogP 5.14, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): O=C(NC1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2
InChIKey: SBGLRKDCIFATME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.32, ALogP 3.65, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: FFHGQHXJBFARGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.02, ALogP 3.56, HBA 6, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccccc2OC(F)(F)F)cc1
InChIKey: BUMNKOQDAISGNA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 527.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: RNCACLGYECEMTR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 233.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: RKOQKCAZXCZGSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 586.9, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1
InChIKey: ZESAQYDJDZHJFL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.44, ALogP 6.93, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: NMHPWHZUZCXAIV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 574.46, ALogP 6.94, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3c(OC(F)(F)F)cccc3c2)cc1
InChIKey: WYWGZQRLUCSQFO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1
InChIKey: GLTBMLMTGHGENX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccc(OC(F)(F)F)cc3c2)cc1
InChIKey: QZFBRKKWYQRTKA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cccc(OC(F)(F)F)c3c2)cc1
InChIKey: ZWXKNVRREHSLNN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: AYWGEISQTISXEW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 100.3 nM (pChEMBL 7)
Descriptors: MW 592.4, ALogP 7.24, HBA 5, HBD 2, PSA 93.45, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: VEXHFZLCFRSPSZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.93, ALogP 7.78, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-LJQANCHMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 728.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-SFHVURJKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-GOSISDBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(C(F)(F)F)ccc2c1
InChIKey: QMZREIRRGCJPTH-SFHVURJKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 626.46, ALogP 8.51, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1
InChIKey: ICARRUHVPUOWDW-SFHVURJKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.91, ALogP 8.14, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: KNTOEHKTBLUGLN-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CC(C)c1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: HHKKVYXTKFAECF-NRFANRHFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 600.55, ALogP 8.61, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ITDOIINIFNQSFX-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 602.52, ALogP 7.89, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccccc1C1CCCCC1
InChIKey: CCXJPCNMWZNEFC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 337.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.55, ALogP 8.39, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): COc1ccc2cc(-c3cc(C(F)(F)F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: UTUASVOOVXPILR-INIZCTEOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.5, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3cc(C(C)(C)C)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: URUPSHTUMQVTJI-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.61, ALogP 5.82, HBA 5, HBD 2, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)ccc4Cl)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: PMQFLFLLOQPBCP-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: VRBOQZKRFBOHLQ-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QHYLLMYQPXZQNA-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 622.04, ALogP 7.86, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): COc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: NQTQKODPPXEPJV-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 584.07, ALogP 6.85, HBA 6, HBD 2, PSA 102.68, QED 0.19
Compound (SMILES): CCCOc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: SMMALWVNYOQSQD-QFIPXVFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 612.13, ALogP 7.63, HBA 6, HBD 2, PSA 102.68, QED 0.15
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4C)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: RKAMLEWVIMMUHI-NRFANRHFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: UXPYCHMVTKGDJP-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 605.59, ALogP 7.35, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCCCC(=O)Nc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: PSKWOKSIIGCCHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 404.45, ALogP 1.37, HBA 5, HBD 5, PSA 162.44, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PMCHREDFJAXXAN-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 388.45, ALogP -0.15, HBA 5, HBD 6, PSA 175.01, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KYYAZARVKYZBBP-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.48, ALogP 0.24, HBA 5, HBD 6, PSA 175.01, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MPPBMEYCEICRQT-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 416.51, ALogP 0.63, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): Cl.N=C(N)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: OKFCVNZCGVHOQJ-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 275.33, ALogP 1.77, HBA 3, HBD 3, PSA 96.04, QED 0.59
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.Cl
InChIKey: PCWJAPHTFHAFDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 305.36, ALogP 1.78, HBA 4, HBD 3, PSA 105.27, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: IKMHWORELKYQIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 392.44, ALogP 0.9, HBA 6, HBD 4, PSA 143.6, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: YPDQDAIPTJGLHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 406.46, ALogP 1.29, HBA 6, HBD 4, PSA 143.6, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: QBXQWNJZJJBOLI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 406.46, ALogP 0.58, HBA 6, HBD 4, PSA 143.6, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: KMDQOFLMUZZWBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 420.49, ALogP 1.69, HBA 6, HBD 4, PSA 143.6, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: KAERPEOFYDNNPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.49, ALogP 0.97, HBA 6, HBD 4, PSA 143.6, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: GTTLYSFEDYMTPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 434.52, ALogP 1.36, HBA 6, HBD 4, PSA 143.6, QED 0.24
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: OPHRNCALGOYYHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 332.39, ALogP 0.89, HBA 4, HBD 4, PSA 125.14, QED 0.46
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F
InChIKey: VRIHNXCVSWFKKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.45, ALogP 2.04, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: HZJABQXHHMYKHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.43, ALogP 0.7, HBA 4, HBD 4, PSA 125.14, QED 0.45
Compound (SMILES): CC(C)NC(=O)CNS(=O)(=O)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: MUQURDZQPPLAQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.37, ALogP -0.23, HBA 4, HBD 4, PSA 125.14, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(C(=N)N)c2)cc1OC.O=C(O)C(F)(F)F
InChIKey: USRGOVIVDISYPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.44, ALogP 0.9, HBA 6, HBD 4, PSA 143.6, QED 0.39
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@H](O)[C@H](C)O1
InChIKey: VXJQPWWYOFTBRP-IBUXXMJSSA-N
Target: Fanconi anemia group F protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI8
Assay: Binding affinity to human thymus flag-tagged full-length FANCF expressed in HEK293T cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 882.99, ALogP 1.56, HBA 15, HBD 9, PSA 279.38, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: VZWIJVLZLCGEAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.47, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)CCCN3Cc2ccccc2)c1
InChIKey: OFILWFVALLLCFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 372.47, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: IVLTUHNXASYWEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 457.36, ALogP 6.57, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1F)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: NBDSXZSUTNMFTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 445.32, ALogP 6.7, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: VTZVTKPVHHQBOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 89370 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.32, ALogP 6.7, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: MMQHCPQYOVXZBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.4, ALogP 6.61, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: LVNPUHLTOHVCKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 441.36, ALogP 6.87, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)CCCN3Cc2ccc(Cl)cc2Cl)c1
InChIKey: HGVFXLPEBMOLBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.36, ALogP 6.87, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1Cl)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl
InChIKey: UJTFVUXJYJGGGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 461.78, ALogP 7.21, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C#N
InChIKey: TWJGZBTVUGOMLQ-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 403.44, ALogP 0.17, HBA 8, HBD 5, PSA 151.85, QED 0.46
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(F)c(F)c1
InChIKey: NRMOTQGINKBFRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 451.32, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: KMOMTWGPDMMDNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.08, ALogP 5.14, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIKey: BMFHZRZIYNLNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.52, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IXEYQNFHDYVRSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.58, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BQDBCWZXPYWQGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.59, ALogP 4.56, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: NTXUZPFGBADASP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 410.49, ALogP 3.03, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: QJBQEWSNFBPJMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.03, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: GOLNRSNUPWOWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.05, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1
InChIKey: JJOQQHOWCXQERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.94, ALogP 3.55, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(F)c2)CC1
InChIKey: AMFHRDQSGJPBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.47, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccs1
InChIKey: KHFRVSBPNUGGOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 366.51, ALogP 2.57, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LNLHSSBZJJKVNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: OJWOIBDHQBDTRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(F)c1F
InChIKey: FNXIHIMNVBDVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.48, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc3ccccc3n2)C1
InChIKey: IJEBNHPCKYYWBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 403.53, ALogP 4.24, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1
InChIKey: LYYTTXCSEIAHQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.54, ALogP 4.78, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccs2)C1
InChIKey: WPIIXBCOJALRHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.56, ALogP 3.3, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1
InChIKey: GXJGVXJVSZWVLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 3.85, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cccs1
InChIKey: MXELMKSJXSFSDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.57, ALogP 3.06, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1cccs1
InChIKey: BUGXDURAZFUGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.47, ALogP 2.32, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1
InChIKey: AFYGMVTVTLNALM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1
InChIKey: ISKSUBAAYHUDJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ALMBNZHSWURVRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.93, ALogP 2.83, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3cccnc23)C1
InChIKey: NWTFCLNCCNYNPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.58, ALogP 3.79, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YCFSCWCCZHATDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.54, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(F)cc1
InChIKey: LHMHWJFZTBPLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIKey: VLPKCTQVTGCLDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.53, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1
InChIKey: AJRQMVCEFKRUBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1
InChIKey: KGMNPYRERCCGKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.42, ALogP 2.54, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cc(F)ccc1F
InChIKey: BJFLRBLSVACLLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F
InChIKey: QHVDRXNWAMTCNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.52, ALogP 3.28, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: VLUZXILOPLVBGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.98, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: KGZLHIUAOKRDKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.99, ALogP 3.49, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58