lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)O
InChIKey: YVMCTMBAWCBDJV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 343.42, ALogP 2.79, HBA 4, HBD 3, PSA 78.79, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(CCNC[C@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: YVMCTMBAWCBDJV-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 343.42, ALogP 2.79, HBA 4, HBD 3, PSA 78.79, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCDMSMFUAAYQPP-BNGXUDDSSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: MQVMZQYFUCRXHN-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.39, ALogP 0.27, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): Cc1cc(C)c(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
InChIKey: MRFNMXARYJERHZ-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.5, ALogP 1.66, HBA 9, HBD 3, PSA 113.52, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JJLGIOMJNXHTOH-BNGXUDDSSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc2c1CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: SLWIRDHICFNEFZ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): CN(O)C(=O)CCCP(=O)(O)O
InChIKey: OXDGJHZVDJQJCC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QVH7
Assay: Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(Cl)c(Cl)c3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: CNVRDVOBJOCIQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): Cc1cc(SCCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: OMEMFMWVEOSCFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.55, ALogP 6.11, HBA 6, HBD 1, PSA 72.31, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: OACUXIVGLLCILS-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.53, ALogP 2.81, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CS)OCc1ccccc1
InChIKey: AAWWRIVTVSAERZ-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.6, ALogP 3.75, HBA 5, HBD 3, PSA 84.5, QED 0.37
Compound (SMILES): COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1OC
InChIKey: YHDCFNNSXDDVFN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 472.45, ALogP 4.51, HBA 8, HBD 2, PSA 119.34, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)C
InChIKey: CRIWBXJFUHWAHL-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.66, ALogP 4.77, HBA 5, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(O)(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: VCHSWNYVNZOQFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 544.65, ALogP 3.87, HBA 7, HBD 2, PSA 109.56, QED 0.33
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(C(=O)c5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: NCGWALJTIUYMBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 518.55, ALogP 2.87, HBA 7, HBD 1, PSA 106.4, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: RGRBCQJPMFJKHU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 472.55, ALogP 3.02, HBA 6, HBD 1, PSA 89.33, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(CCC)c1=O
InChIKey: RMAKKUPIQMHZBE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 564.09, ALogP 4.36, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: HGCVDYJWBKDNNU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.67, ALogP 4.09, HBA 7, HBD 1, PSA 92.57, QED 0.34
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]4C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: JJNQTUPQPXZNPA-HCPGNXDSSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2189.81
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OGIJVJHHPMWSBX-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 436.81, ALogP 0.61, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChIKey: QLQLOKAYYQYREM-BFHYXJOUSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.37, ALogP 0.99, HBA 10, HBD 3, PSA 148.46, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Sc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADFAGVETGLWOR-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 360.39, ALogP 0.59, HBA 9, HBD 3, PSA 113.52, QED 0.58
Compound (SMILES): c1ccc(NCc2ccccn2)cc1
InChIKey: FTCFXBBBKDOQJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: BICLYTSYMDBWTN-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.9, ALogP 5.54, HBA 4, HBD 1, PSA 71.53, QED 0.41
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(Cl)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: NBVHBGMDNBBQCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 434.97, ALogP 5.7, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FAEMUMBMTRKYFJ-DQEYMECFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 4.12, HBA 4, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: CPDOMNNHJSTWKL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 350.33, ALogP 3.46, HBA 6, HBD 2, PSA 100.88, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS)CCc1ccccc1)OCc1ccccc1
InChIKey: WQGIBKURDGOQMN-UIOOFZCWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.64, ALogP 4.96, HBA 4, HBD 3, PSA 67.43, QED 0.32
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccc(OC)cc5)CC4)cc3)cc21
InChIKey: DSWCYOLXLXYNKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 530.63, ALogP 3.9, HBA 7, HBD 1, PSA 98.56, QED 0.37
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TZECZZLULHYPGN-KMGOXSRQSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1787.48
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: KVESXUWUIFEJCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 548.64, ALogP 4.22, HBA 6, HBD 1, PSA 89.33, QED 0.34
Compound (SMILES): C[C@@H](Oc1ccc(CCNC[C@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: HLUSMAFXENNUTF-KDOFPFPSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.4, ALogP 2.4, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc(CCNC[C@@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: HLUSMAFXENNUTF-RDTXWAMCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.4, ALogP 2.4, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: NYTOUQBROMCLBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.03, ALogP -1.3, HBA 8, HBD 0, PSA 172.56, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)c1
InChIKey: ONDZUFLVMUCBKV-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.81, ALogP 0.61, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): Cc1c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cccc1[N+](=O)[O-]
InChIKey: DJSYSEKEFZWJBI-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.39, ALogP 0.27, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccccc1)c1ccc(Cl)cc1
InChIKey: WYKGMUQLKNNCBA-XQNSMLJCSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.9, ALogP 5.55, HBA 3, HBD 0, PSA 53.51, QED 0.39
Compound (SMILES): Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
InChIKey: QKPRBQKBZSCFSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449, ALogP 6.01, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCO)CCc1ccccc1)OCc1ccccc1
InChIKey: IAAFVVQSQVUBSV-UIOOFZCWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1C
InChIKey: BIEZLHAQUMPLCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.58, ALogP 5.66, HBA 6, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5OC)CC4)cc3)cc21
InChIKey: GLIFQVOPSIXKGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.63, ALogP 3.9, HBA 7, HBD 1, PSA 98.56, QED 0.37
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(O)(c5ccc(Cl)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: GNRRSCILMNXIJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 522.99, ALogP 2.77, HBA 7, HBD 2, PSA 109.56, QED 0.42
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc21
InChIKey: NHADJLJUOVTRKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 576.7, ALogP 5.09, HBA 6, HBD 1, PSA 89.33, QED 0.28
Compound (SMILES): C[C@H](Oc1ccc(CCNC[C@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: HLUSMAFXENNUTF-KSSFIOAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.4, ALogP 2.4, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: GOZZQPGHJOJDJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 543.67, ALogP 3.7, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): C[C@H](Oc1ccc(CCNC[C@@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: HLUSMAFXENNUTF-KBXCAEBGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 329.4, ALogP 2.4, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIKey: VAQMNFPQRLLRMG-MBMVNNNZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAYGKALBZYZZRV-ATNYBXOESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.43, ALogP 1.34, HBA 8, HBD 3, PSA 100.63, QED 0.46
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)cc3Cl)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: QDHGUQJAWFDXPA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: ODCHEZKQADNMGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc21
InChIKey: PGXQZXDDBGEOCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.6, ALogP 3.89, HBA 6, HBD 1, PSA 89.33, QED 0.42
Compound (SMILES): CC(C)(Oc1ccc(CCNC[C@@H](O)c2ccccc2)cc1)C(=O)O
InChIKey: YVMCTMBAWCBDJV-GOSISDBHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 343.42, ALogP 2.79, HBA 4, HBD 3, PSA 78.79, QED 0.61
Compound (SMILES): CC(Oc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)O
InChIKey: HLUSMAFXENNUTF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 329.4, ALogP 2.4, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): CC(C)CCNc1ncnc2[nH]ncc12
InChIKey: DDGRELYEXVSKCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.26, ALogP 1.81, HBA 4, HBD 2, PSA 66.49, QED 0.8
Compound (SMILES): c1ccc(CCNc2ncnc3[nH]ncc23)cc1
InChIKey: JMOYUDXVINOCCT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccccc1
InChIKey: CUTFQFIHMMNJBL-XQNSMLJCSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.9, ALogP 5.55, HBA 3, HBD 0, PSA 53.51, QED 0.39
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2c(Br)cc(Br)cc21
InChIKey: MDTDOBCNSKKVHR-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.08, ALogP 3.98, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(F)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: WFAIISYMDNEHFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.51, ALogP 6.21, HBA 6, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNWJWKPLAODHNH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.97, ALogP 6.6, HBA 7, HBD 1, PSA 81.54, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: MKWRTDUPKXOHRX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: PQIRGDHHYVPGOT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 501.59, ALogP 2.83, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CC)c1=O
InChIKey: YNTUOLUMNOOQFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 501.59, ALogP 2.93, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: ULPAZGVYSKTRNT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 529.64, ALogP 3.71, HBA 7, HBD 1, PSA 92.57, QED 0.36
Compound (SMILES): COc1ccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: NCMVJDCWUDBNRE-GFOCRRMGSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.45, ALogP 0.74, HBA 10, HBD 3, PSA 122.75, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SNWOWUOJRYRAIH-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.42, ALogP 1.63, HBA 10, HBD 3, PSA 122.75, QED 0.47
Compound (SMILES): CC(=O)c1cc(Cl)ccc1Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RHIHHPCBIGTNDO-IWCJZZDYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 451.89, ALogP 1.03, HBA 11, HBD 4, PSA 156.61, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UJOIKZRYDSHIEU-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.48, ALogP 1.16, HBA 9, HBD 3, PSA 113.52, QED 0.31
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc21
InChIKey: SLHFRTFEGMLRBP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.58, ALogP 2.97, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc21
InChIKey: HRSQJYMVPNMXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: MVXQPTZVKKODKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 501.59, ALogP 2.83, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NDALWPGSYWZHIV-JDNXBAEKSA-F
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FOSDVAMOMCOKRT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 597.64, ALogP 4.72, HBA 7, HBD 1, PSA 92.57, QED 0.3
Compound (SMILES): Nc1nc(SCc2cccnc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RSFBZYVVNXFJCK-SDBHATRESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 390.43, ALogP -0.29, HBA 11, HBD 4, PSA 152.43, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LWCLTLIJSOUPNQ-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.36
Compound (SMILES): Nc1nc(SCc2ccccn2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HXUKVSGGBZUOKA-SDBHATRESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.43, ALogP -0.29, HBA 11, HBD 4, PSA 152.43, QED 0.34
Compound (SMILES): CCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CBOHCFKUQKUAQU-WOUKDFQISA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 341.39, ALogP -0.48, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: UNTSTPIAQOSGHD-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.42, ALogP 0.34, HBA 12, HBD 4, PSA 176.89, QED 0.18
Compound (SMILES): CC(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: JXLWHNHKUYXVHW-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.5, ALogP 1.85, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccccc2)cc1
InChIKey: OBMGGOPVPIOPKV-JJIBRWJFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.48, ALogP 4.91, HBA 4, HBD 0, PSA 62.74, QED 0.43
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)ccc1OCC(=O)O
InChIKey: VUAOPQZQOPZBCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: CKAMIQHXKXZHEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 543.67, ALogP 3.95, HBA 7, HBD 1, PSA 92.57, QED 0.35
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: FZSRIJONUFLHPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 553.66, ALogP 3.71, HBA 7, HBD 1, PSA 92.57, QED 0.34
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc21
InChIKey: JFMMFYOROPNMEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: LFSSHPZPGDYFIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.09, ALogP 4.36, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): Nc1ncc([N+](=O)[O-])s1
InChIKey: MIHADVKEHAFNPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 145.14, ALogP 0.63, HBA 5, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GKFICWXISYONQL-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GDCOOJIODMKUJQ-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.54
Compound (SMILES): Nc1nc(SCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YJHXACPLHMKPDD-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 403.46, ALogP 0.35, HBA 10, HBD 4, PSA 139.54, QED 0.34
Compound (SMILES): CCCn1cnc2c(SCc3ccccn3)nc(N)nc21
InChIKey: BXHLYYGSLVMVAK-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 300.39, ALogP 2.51, HBA 7, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): Nc1nc(SCc2cccc([N+](=O)[O-])c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HKBFBBGUMAORBU-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): CC(C)(Sc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: QVVAPLKCFNBBJF-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 402.48, ALogP 1.47, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SXDRPWJMWHDCLL-WOUKDFQISA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 312.35, ALogP -0.45, HBA 9, HBD 3, PSA 113.52, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HAUVMBQWJRNUSK-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.47, ALogP 1.11, HBA 9, HBD 3, PSA 113.52, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QQWMVTBYMBBPEL-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.44, ALogP 0.86, HBA 9, HBD 3, PSA 113.52, QED 0.68
Compound (SMILES): Cc1cc(SCc2csnc2-c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: HXACRUNQCCKYND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OCC(=O)O
InChIKey: GDYUMLCDKLRQLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
InChIKey: HOIIBNGMJAAGQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): CCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O
InChIKey: DGLURGGLYYGFNA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 472.45, ALogP 4.6, HBA 8, HBD 3, PSA 130.34, QED 0.32
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccc[nH]1)c1c(O)c2ccccc2oc1=O
InChIKey: IDIXZPQYEJJRLZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 401.37, ALogP 3.82, HBA 6, HBD 3, PSA 116.67, QED 0.4
Compound (SMILES): COCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCOC)c1=O
InChIKey: BUGXUFTUXBXARC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 561.64, ALogP 2.18, HBA 9, HBD 1, PSA 111.03, QED 0.3
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
InChIKey: AXULASFETXLXAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 593.11, ALogP 4.1, HBA 9, HBD 1, PSA 105.46, QED 0.31
Compound (SMILES): COc1cc(OCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: DOSSCQWVJFOSEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538, ALogP 2.62, HBA 8, HBD 1, PSA 101.8, QED 0.41
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)CC1
InChIKey: JXHZOGRCMMGJHI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.46, ALogP 0.39, HBA 7, HBD 1, PSA 92.57, QED 0.67
Compound (SMILES): COC(=O)c1ccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: SCYDCGZFZJOPDE-GFOCRRMGSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.46, ALogP 0.52, HBA 11, HBD 3, PSA 139.82, QED 0.37
Compound (SMILES): N#Cc1ccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MDKNCBRDZJYRMI-GFOCRRMGSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.53
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NYKLJFUOUDMWDF-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MESFUVRJGABYOW-QYVSTXNMSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 324.36, ALogP -0.28, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: WPEUTERXVLVBJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.45, ALogP 6.89, HBA 6, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)sn2)ccc1OCC(=O)O
InChIKey: XDBYOUMFMMQXKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1c[nH]c2ccccc12
InChIKey: RVIGCZYAZLESQI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 451.43, ALogP 4.97, HBA 6, HBD 3, PSA 116.67, QED 0.33
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O
InChIKey: WGXVUBFJTUAQOL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.23
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc21
InChIKey: RGSUVGOQHJBZIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 571.47, ALogP 3.53, HBA 8, HBD 1, PSA 105.46, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey: ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a NS3/4A protease A156T mutant expressed in Escherichia coli BL21 (DE3) cells assessed as substrate cleavage using Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]AS-C(5-FAMsp)-NH2 as substrate by plate reader analysis
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: GEXWFLCTMIFCHI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 529.64, ALogP 3.61, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
InChIKey: PJWUUDRQACIYIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 569.58, ALogP 3.85, HBA 7, HBD 1, PSA 92.57, QED 0.37