lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: OZXRKATVLURSDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.49, ALogP 5.19, HBA 2, HBD 2, PSA 51.04, QED 0.53
Compound (SMILES): CCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LTTOQYQUAVKRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 288.43, ALogP 4.41, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CC(C)C
InChIKey: DLLJRVOHSIECEJ-ZFWHIUCFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 564.68, ALogP 4.1, HBA 7, HBD 1, PSA 105.61, QED 0.41
Compound (SMILES): CCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: KEVSTWADIXQVCS-HMTLIYDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Bovine trypsin
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.66, ALogP 5.17, HBA 5, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/CCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: FILMFYBKCYUAMQ-BNXKKBKHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.55, ALogP 4.85, HBA 6, HBD 2, PSA 93.06, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CCC2)cc1
InChIKey: GHWDYDZKPBQMDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.39, ALogP 4.45, HBA 2, HBD 1, PSA 60.16, QED 0.87
Compound (SMILES): Oc1ccccc1-c1nc2c(-c3nc4ccccc4o3)cccc2o1
InChIKey: BWIAELBERGMNOD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.33, ALogP 5.01, HBA 5, HBD 1, PSA 72.29, QED 0.49
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCC(C)C
InChIKey: UPGYMGTUYVNKAQ-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.7, ALogP 4.49, HBA 7, HBD 1, PSA 105.61, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: VUFIJMCVOSKJJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): Fc1cc(F)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: HCNUDUBKUTYRBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CZMQSNRSDRARJU-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 580.7, ALogP 4.67, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUIJEMYAUJYNJA-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 601.12, ALogP 5.02, HBA 7, HBD 1, PSA 105.61, QED 0.33
Compound (SMILES): CN1CCc2ccc(O)cc2C1c1ccccc1
InChIKey: PEUDHTAWXOYHKH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JVNJDJVEVXFMRX-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 596.7, ALogP 4.37, HBA 8, HBD 1, PSA 114.84, QED 0.33
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: WELUHUKTVXHVBY-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCOc1ccccc1C(=O)NNC(=O)c1ccccc1OCC
InChIKey: OFVIMEANDFJSDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.56, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: UCGZGNACKJUNKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.91, ALogP 4.15, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: DOPHVLMILOKUHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 398.31, ALogP 4.74, HBA 3, HBD 1, PSA 69.39, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1F
InChIKey: RSYPHTZEXAJUHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.41, ALogP 3.58, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): CCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: NCBRBANXBGKQFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 246.35, ALogP 3.24, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): CCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: SXHSCDTUUHPMSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 218.3, ALogP 2.46, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: SBPDQKNFUCSQDY-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 580.7, ALogP 4.51, HBA 7, HBD 1, PSA 105.61, QED 0.33
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: CYSIQFGNOIVXFN-LMEGHBGNSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 658.83, ALogP 3.7, HBA 9, HBD 6, PSA 174.65, QED 0.14
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: MVFNWTJBTKSIMA-CAODFLCMSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 630.78, ALogP 2.92, HBA 9, HBD 6, PSA 174.65, QED 0.17
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: UUFAPLAJDURBES-LYCOBPPHSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 602.73, ALogP 2.14, HBA 9, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1F
InChIKey: NIGRHRMDZYSFAZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 481.57, ALogP 5.49, HBA 7, HBD 0, PSA 60.2, QED 0.4
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCCO2
InChIKey: VLMSIJGBYXQALB-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.72, ALogP 4.26, HBA 8, HBD 1, PSA 114.84, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1OC
InChIKey: DDRMGODWPHQLKJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): CSc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: DKRZJNYTCPPKJJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 479.65, ALogP 6.06, HBA 7, HBD 0, PSA 50.97, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: XMYNRFMUTJHHIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.29, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCNCCCC)c2c1
InChIKey: LLJYSJYQCDMRRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 358.57, ALogP 6.23, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKSQXJSCAIVTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.52, ALogP 5.4, HBA 2, HBD 1, PSA 28.26, QED 0.53
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIKey: MILFOJJOOUJUJF-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 566.68, ALogP 4.37, HBA 7, HBD 1, PSA 105.61, QED 0.36
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: FONCHEGPDSYFCG-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
InChIKey: VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.53, ALogP 5.48, HBA 4, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
InChIKey: DJOOJRWGFDDSJS-YKRCATHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCOC)cc1
InChIKey: XBLLETZPCNKDKQ-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 590.74, ALogP 4.47, HBA 8, HBD 1, PSA 114.84, QED 0.22
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CCN1CCN(c2ccccn2)CC1
InChIKey: YPSAZTJQMLGSGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.52, ALogP 2.8, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): N#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: YRLQVFCFBBQNNQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 458.56, ALogP 5.21, HBA 7, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: JVPNMUXJVIRQSQ-SQUSKLHYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.55, ALogP 5.32, HBA 5, HBD 2, PSA 83.83, QED 0.2
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCC)c(F)c1
InChIKey: XZPNZRRCWPOWET-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UIUBVBCFEDPSBT-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 588.77, ALogP 5.28, HBA 7, HBD 1, PSA 105.61, QED 0.26
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(OC)c1
InChIKey: UBMFQXBBGUCRBP-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 590.74, ALogP 4.51, HBA 8, HBD 1, PSA 114.84, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCC)cc1
InChIKey: DPADGXFJBCNLKG-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 588.77, ALogP 5.28, HBA 7, HBD 1, PSA 105.61, QED 0.26
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.52, ALogP 4.91, HBA 3, HBD 3, PSA 91.33, QED 0.42
Compound (SMILES): COCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: XIILQINDRFMPIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.46, ALogP 4.33, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: FWOPZBFHVIAVRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: ZTCBHOFUKJGZBF-UXMRNZNESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Human cathepsin G
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 477.61, ALogP 4.16, HBA 5, HBD 2, PSA 108.29, QED 0.45
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC
InChIKey: GKCGBBQXEYNYKZ-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.63, ALogP 3.33, HBA 7, HBD 1, PSA 105.61, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]c(C)n1
InChIKey: KARRRKRAFOPOBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.95, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1c[nH]cn1)CCC2
InChIKey: BBMAPNYYKCUOGH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1COC2c1c[nH]cn1
InChIKey: DSOVLEVYNSGXBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 1.79, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 400.53, ALogP 4.61, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cn1cncc1C1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: PQVVWVQIVVAYBK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
InChIKey: LYWFNHZAKZKEFI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-SFHVURJKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-AWEZNQCLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: DIDXZHCJRXLXDW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIKey: OYQCKWPTPCIDBA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: CDYMXRUWHVBUKR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1SCCC2c1c[nH]cn1
InChIKey: WTPIZXNIDXYOFA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 2.8, HBA 4, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 3, PSA 97.43, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.5, ALogP 4.95, HBA 4, HBD 3, PSA 97.43, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC)c1
InChIKey: YXHVOZMIQPUFGH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.39, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2C1=NCCN1
InChIKey: LKFPATSTESMUII-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.39, ALogP 1.48, HBA 4, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CNC
InChIKey: IPANLOHNIGPZNM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 282.41, ALogP 2.09, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CN
InChIKey: UCGABONFPJXISK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 268.38, ALogP 1.83, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KFULDVUYUMOVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.46, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): O=C(/C=C\c1ccccc1)C1=C(O)O[C@H](CO)C1=O
InChIKey: GZPPXKAHFFTOSJ-JMEBYUIHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 260.24, ALogP 1, HBA 5, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CCC3=CCC(C4=CC(=O)OC4O)OC3)[C@H](C)CC[C@]12C
InChIKey: CVAZWHZRZNYCOV-ILKJNQADSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 by liquid scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: HBMZWGVBBODAKO-MRXNPFEDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.55, ALogP 4.68, HBA 6, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIKey: IRKVLCOCTJNMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 351.83, ALogP 4.22, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIKey: PZDSRZQDLSVQIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.38, ALogP 3.71, HBA 2, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: ZXWCSLZZJMMQSM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 298.39, ALogP 3.06, HBA 3, HBD 3, PSA 57.28, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: PISBIZMMMDTULP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.39, ALogP 3.57, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: SUTYVKBDMFTKBS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 5.25, HBA 8, HBD 0, PSA 94.11, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)c(F)c3)CCC2)cc1
InChIKey: AODWJSQKMSAPAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 5.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](C)C1=O
InChIKey: IMVFDZRYGILJQR-QGZVFWFLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.52, ALogP 5.79, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIKey: AHTDOSYUWQFCFI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.5, ALogP 5.92, HBA 4, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](COS(C)(=O)=O)C1=O
InChIKey: JQPSNBPGZFOHIV-LJQANCHMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.61, ALogP 4.75, HBA 7, HBD 1, PSA 106.97, QED 0.18
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: BZDNZDCNMJTHQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.92, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1
InChIKey: BAWZYPZGXYOSON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 469.32, ALogP 4.65, HBA 6, HBD 6, PSA 139.12, QED 0.19
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1F
InChIKey: PUVMDHBBUPMOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 4.33, HBA 3, HBD 0, PSA 43.37, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIKey: FZTFVTPDNMGBRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.84, ALogP 4.98, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIKey: XIBHRRPDZXYFCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.39, ALogP 4.46, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIKey: YOSNNHRQINRFKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 3.91, HBA 4, HBD 0, PSA 52.6, QED 0.85
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: HWGBZBBBGTVYFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.32, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)C1=O
InChIKey: QSRIHSVMAZGJRC-SSEXGKCCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 576.73, ALogP 8, HBA 7, HBD 1, PSA 106.97, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2cccc(C(=O)c3ccccc3)c2)C1=O
InChIKey: QWHFBKKUXPBZKM-SSEXGKCCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 576.73, ALogP 8, HBA 7, HBD 1, PSA 106.97, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: YEJIZZJWJVYPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.3, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIKey: HSQYRKSLZCQHJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 340.3, ALogP 3.62, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: KYNAWJZJGXEMMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.88, ALogP 4.85, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(O)O[C@H](CC(=O)OCCCCCCCCC)C1=O
InChIKey: PPFDDNAEHPPXGY-OAQYLSRUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.63, ALogP 6.09, HBA 7, HBD 1, PSA 99.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(C3(C(F)(F)F)N=N3)cc2)C1=O
InChIKey: PTNQXIRXLRYVNG-XMMPIXPASA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 580.64, ALogP 7.95, HBA 8, HBD 1, PSA 114.62, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1
InChIKey: USCBGKVVARTODT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.39, ALogP 6.04, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: HUVCBGHNHBHJBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.91, ALogP 5.47, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)C(=O)CCC
InChIKey: GZQLLPOYDZGARN-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCC
InChIKey: WZLJNKGZGAUWGV-MVNQZMKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 546.69, ALogP 4.11, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCC
InChIKey: ACFKURGLCFFKSZ-RCXJIHSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.66, ALogP 3.72, HBA 7, HBD 1, PSA 105.61, QED 0.44
Compound (SMILES): CCCCCCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: XBGZQBKCTZAIMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 344.5, ALogP 4.93, HBA 3, HBD 1, PSA 45.33, QED 0.36
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OC(=O)C(C)(C)C)cc12
InChIKey: AFACMZRKVDGTKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.39, ALogP 3.22, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): CC(C)C(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DTEFJSMKRSVRKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 274.36, ALogP 2.83, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC(=[N+]=[N-])C(=O)OCC)C1=O
InChIKey: WBSGCEPLUNXMPU-HXUWFJFHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.61, ALogP 4.9, HBA 8, HBD 1, PSA 152.6, QED 0.05
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SJFQPPDABPUNBJ-MVNQZMKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 546.69, ALogP 4.11, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1
InChIKey: JWSZCVWFUJUURI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.43, ALogP 4.86, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CCCS(=O)(=O)N(C)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NGNWEUHXBRIURS-HUVFLSCGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.61, ALogP 2.94, HBA 7, HBD 1, PSA 105.61, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SFLMBOKRIGVPNI-RTVRTQBESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 560.71, ALogP 4.5, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): Clc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: GOZNHUDRVHSPQO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4