lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GYHZPLAYSPRYBA-CLOPGDOJSA-E
Target: Bone morphogenetic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12643
Assay: Binding affinity to human recombinant BMP2 by surface plasmon resonance assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1706.49
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Interferon gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P01579
Assay: Binding affinity to human recombinant IFN-gamma by surface plasmon resonance assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Platelet factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02776
Assay: Binding affinity to human recombinant CXCL4 by surface plasmon resonance assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1664.45
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: OJOVCIYZZGJNJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(I)cc3)ccc21
InChIKey: NGGGCCBWQXZVJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIKey: URSOBHRUTRGXRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cn1c(=O)c2ccc(-c3cncnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: KDSQZTJITSCKHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 77.98 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.39, ALogP 3.31, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
InChIKey: SNQOCZMSMUYEIH-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 500.73, ALogP 0.48, HBA 9, HBD 4, PSA 129.45, QED 0.41
Compound (SMILES): Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1
InChIKey: ZVCWTCOSNLVQCJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(C(F)(F)F)ccn12
InChIKey: CGKIUHNOJOLUBR-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: KCERDJVEAQJEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 542.6, ALogP 3.67, HBA 10, HBD 1, PSA 142.31, QED 0.33
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QLCYMYHLQRGYAZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK purified from HeLa nuclear extracts assessed as EPPLSQEAFADLWKKR peptide substrate phosphorylation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3c2ccn3C)C(=O)O1
InChIKey: DDBJOZVQHUZKJJ-CPNJWEJPSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
InChIKey: YHESSERBDSKRDZ-DEDYPNTBSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccn(C)c3c2)C(=O)O1
InChIKey: FKPDQMIETMHJBH-UDWIEESQSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3ccn(C)c23)C(=O)O1
InChIKey: ZETICKHKBWHSEB-DEDYPNTBSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIKey: RLORKMYUOQKUAO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.56, ALogP 4.9, HBA 5, HBD 5, PSA 147.3, QED 0.23
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCCCC3)c2)cc1
InChIKey: YZICVWGFXJUGSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): CC1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: KHXUOGWJZOGGLO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC4CCCCC4C3)c2)cc1
InChIKey: TZEQURTUCFGROG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.63, ALogP 5.49, HBA 5, HBD 4, PSA 138.51, QED 0.25
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: SSLXPYJEUFJLCI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 505.58, ALogP 5.04, HBA 5, HBD 4, PSA 138.51, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIKey: HLESFXLLNXVTJS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.5, ALogP 5.23, HBA 5, HBD 5, PSA 147.3, QED 0.17
Compound (SMILES): CC1CCC(C(=O)Nc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: CPCSCETZMKEBGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 485.59, ALogP 5.6, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: CWDMENTVJYQECG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 543.63, ALogP 3.37, HBA 7, HBD 6, PSA 193.63, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: SCNRGUIPJWPPAH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.62, ALogP 3.45, HBA 7, HBD 6, PSA 176.56, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.71, ALogP 8.28, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12
InChIKey: HMZVOPJPTNTGGO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.25, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: BKOZTEJUHNEVPU-KQQUZDAGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: LPDKQEPRDJFFLZ-FIFLTTCUSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Modulation of GABAA alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 329.44, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MCRKEINOVORXHG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 442.61, ALogP 3.43, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SFQLZIHCJPCGLH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPAESWTSVHRMX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AICLESKTJJSJRG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.6, ALogP 3.57, HBA 4, HBD 2, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SVCHNOJXGIGLPN-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.63, ALogP 3.74, HBA 4, HBD 2, PSA 61.6, QED 0.52
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIILOJJCXUOYNX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 413.57, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IOFUBTADYAVOHU-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 158000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2cc[nH]n2)s1
InChIKey: XZLKZEOPTRHRHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 179.25, ALogP 2.15, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) by [35S]GTPgammaS binding assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GFFXCPIMXLSUGF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
InChIKey: BMLGZNVPWRUVNM-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4486.93 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]SS14 from human SST4 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: XJICBRVIAXTUNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293A cells by calcium mobilization assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 A677G mutant assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIKey: HHMPSPSPFJQPAI-MKPDMIMOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 642.73, ALogP 4.73, HBA 9, HBD 3, PSA 130.84, QED 0.24
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibition of rat PDE4B
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibition of rat PDE4B
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced platelet aggregation after 5 to 90 mins by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human recombinant sFRP1 by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Eotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: P51671
Assay: Binding affinity to human recombinant CCL11 by surface plasmon resonance assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1664.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIKey: URSOBHRUTRGXRS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) pre-incubated with enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) pre-incubated with enzyme
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) pre-incubated with enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant VEGFR-1 (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1
InChIKey: ZVCWTCOSNLVQCJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): Cc1ccn2c(=O)n(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nc2c1
InChIKey: CXJLFEUOYRANNP-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding affinity to FGFR3 (unknown origin)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.71, ALogP 8.28, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AICLESKTJJSJRG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.6, ALogP 3.57, HBA 4, HBD 2, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SVCHNOJXGIGLPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 456.63, ALogP 3.74, HBA 4, HBD 2, PSA 61.6, QED 0.52
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIILOJJCXUOYNX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 413.57, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa-opioid receptor (unknown origin) by [35S]GTPgammaS binding assay
Measurement: EC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]SS28 from human SST5 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 A677G mutant assessed as H3K27me1 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIKey: HHMPSPSPFJQPAI-MKPDMIMOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 642.73, ALogP 4.73, HBA 9, HBD 3, PSA 130.84, QED 0.24
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF receptor (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Bone morphogenetic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12643
Assay: Binding affinity to human recombinant BMP2 by surface plasmon resonance assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Binding affinity to human recombinant CCL2 by surface plasmon resonance assay
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1664.45