lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RDKZAAFOJHDECJ-RJNFYWFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.35, ALogP -0.95, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CCCOCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QZIQXTJSJONATN-JTWWZTCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.38, ALogP -1.01, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: NEYZNILTYLJDQR-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): NCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UNYKZPOSLVYGBY-PUXKXDTASA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 309.33, ALogP -2.42, HBA 10, HBD 5, PSA 157.36, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: GEDBIZYYBQEOSL-OCLPFOHUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II isoform)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 713.57, ALogP 2.05, HBA 16, HBD 6, PSA 268.13, QED 0.06
Compound (SMILES): NCCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MSHFOWYMHIZSJV-RJNFYWFKSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.36, ALogP -2.03, HBA 10, HBD 5, PSA 157.36, QED 0.38
Compound (SMILES): Nc1nc(OCCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AXQPZHZXHWEFFP-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.47, ALogP 0.76, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CN(C)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GHWVUFINSTUUTL-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.51, ALogP -0.35, HBA 10, HBD 4, PSA 151.65, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(CC(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BDPKVKZJCZZQJR-UZNLOIBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 523.55, ALogP -0.98, HBA 12, HBD 5, PSA 186.74, QED 0.11
Compound (SMILES): CCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RROANHICBKIZLM-RJNFYWFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.35, ALogP -0.8, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): Nc1nc(OCCO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VRVYGUJRRXCMIH-YNJARDAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.3, ALogP -2.61, HBA 11, HBD 5, PSA 169, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YRENXTLWXUYXBN-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 469.48, ALogP -0.56, HBA 10, HBD 5, PSA 160.44, QED 0.18
Compound (SMILES): N=C(N)NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CMXCVCOPPKFMKR-VTHZCTBJSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.3, ALogP -2.49, HBA 9, HBD 6, PSA 181.21, QED 0.26
Compound (SMILES): CCCc1ccccc1Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JMNYEQNBORDPSL-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.42, ALogP 1.13, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APOGEYLZKDMMGQ-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.79, ALogP 0.83, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): Cc1cccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: HUWGECVGHUBNOU-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.37, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KGMAOEUVEQWARN-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.37, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CGBXXQWVMLPKMU-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 361.33, ALogP 0.32, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): C[C@@H]1N=C2c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3N=CN2[C@H]1c1ccccc1
InChIKey: JRYXPZRNIIPBTF-WLXSHCHXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.41, ALogP 0.36, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): COc1cccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: ZTHFTTGBECQSLF-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(S(=O)(=O)O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JAHCVIDTYFHXNW-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.46, ALogP -0.95, HBA 11, HBD 5, PSA 188.79, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XPUFNTFEUQZNQM-NBEJSBDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.45, ALogP 0.75, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): O=C1CN(C2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1
InChIKey: IVVUGGIVZUMZPF-HDPJAJKNSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.24, ALogP -3.14, HBA 6, HBD 4, PSA 102.26, QED 0.4
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SJRKIIOEQHWQLV-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.33, ALogP 0.32, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDYMCRRFCMRFKB-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): C[C@H]1N=C2c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3N=CN2[C@@H]1c1ccccc1
InChIKey: JRYXPZRNIIPBTF-REAAWNRYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 0.36, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: RRIMGHYVFLDJCX-YLEKBUCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.41, ALogP -0.16, HBA 9, HBD 3, PSA 115.7, QED 0.68
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: RRIMGHYVFLDJCX-GHGWNVDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.41, ALogP -0.16, HBA 9, HBD 3, PSA 115.7, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(N)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YCLVIQWVMXAGIF-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZSGAHCIPJXWFOB-QQIVLSGASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.28, ALogP -1.71, HBA 9, HBD 4, PSA 142.62, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VEZWNXIFXWOTKK-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.39, ALogP -0.29, HBA 11, HBD 4, PSA 177.56, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YOGNCNSAAJCWQI-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.32, ALogP 0.96, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFUHYAZTIWDXOX-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 361.33, ALogP 0.32, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(S(=O)(=O)O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YLBLAXOLWOEPLP-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 464.46, ALogP -0.95, HBA 11, HBD 5, PSA 188.79, QED 0.28
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAHUQBRDORMHJS-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.43, ALogP 0.34, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(NC(C)=O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLAGMOHSCDTLJM-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 441.45, ALogP -0.24, HBA 10, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): O=C1NCC=CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBBIVXDEBCKFIZ-BYBOBHAWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Binding affinity against cytidine deaminase of mouse kidney
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.25, ALogP -1.99, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CNc1ccnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FALQWUQHNPVZOK-IYYKZFDCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.28, ALogP -0.92, HBA 8, HBD 4, PSA 112.66, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: MWRLOONYLXZSAW-IVMGVGPUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.35, ALogP -0.23, HBA 10, HBD 3, PSA 145.61, QED 0.53
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OMLNYKJQFLJMTQ-CAXZQUKHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 1.83, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): CCCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCCC)c1=O
InChIKey: UVSJCAZXTSJNKM-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.52, ALogP 0.11, HBA 10, HBD 3, PSA 140.61, QED 0.44
Compound (SMILES): CCN(CC)C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KQSHPNINGXICIE-JDSSLJPYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.35, ALogP -1.1, HBA 9, HBD 3, PSA 139.62, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(N)=O)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: QXCRTFQQXBWPNI-BORQHUKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.44, ALogP -0.94, HBA 10, HBD 3, PSA 154.6, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCC)c1=S
InChIKey: YYRMVUPCBODKFG-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.51, ALogP 0.94, HBA 10, HBD 3, PSA 114.67, QED 0.55
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(CCN5CCCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LQFAEGMDAWKIMD-FUFUOGOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 574.69, ALogP 1.82, HBA 11, HBD 4, PSA 142.59, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCCCl)[C@@H](O)[C@H]1O
InChIKey: AGNKIWHXJZQJIJ-IYVNBVMVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 343.73, ALogP -1.19, HBA 10, HBD 3, PSA 145.61, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CC(=O)NCc2cccc(I)c2Cl)[C@@H](O)[C@H]1O
InChIKey: VCWAEDOYGZHEPF-ZBSNKJFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 544.74, ALogP 0.99, HBA 9, HBD 4, PSA 148.41, QED 0.35
Compound (SMILES): Cc1ccc(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: LSAKNJKESGUSBE-HMBWOLLMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.65, ALogP 2.69, HBA 10, HBD 4, PSA 139.35, QED 0.21
Compound (SMILES): C=CCn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: VTLSPLKKCLHWKC-MGLHCMEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.56, ALogP 1.52, HBA 10, HBD 4, PSA 139.35, QED 0.25
Compound (SMILES): NCCCCCCNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: DTGREIQKRPEURA-MNQLWPOXSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 656.53, ALogP -2.1, HBA 18, HBD 10, PSA 312.14, QED 0.07
Compound (SMILES): Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: QUEYDCNEMRTJRL-MQFZPSJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 581.68, ALogP 3, HBA 10, HBD 4, PSA 139.35, QED 0.21
Compound (SMILES): Cc1ccc(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)cc1C
InChIKey: PAMVRGDIJNOLHC-MQFZPSJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 581.68, ALogP 3, HBA 10, HBD 4, PSA 139.35, QED 0.21
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCc4cn(Cc5ccccc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTOYUYRDECAFNR-XZSCCTSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.56, ALogP 2.1, HBA 10, HBD 4, PSA 130.48, QED 0.25
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(/C=C/c4ccccc4)nc32)[C@@H](O)[C@H]1O
InChIKey: FDECTXVELJOIGN-MGOIPWNFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Concentration required for 50% inhibition of human Inosine-5'-monophosphate dehydrogenase 2 using Spectrophotometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 450.34, ALogP 0.43, HBA 10, HBD 5, PSA 180.28, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc1
InChIKey: ALYKWGHZOWMCJZ-MSOSYJBYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 515.4, ALogP 0.46, HBA 13, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): Nc1nc(NCCC2C=CCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UECDEODSHCIWLV-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.44, ALogP 0.18, HBA 10, HBD 5, PSA 151.57, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(CSc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc([N+](=O)[O-])c1
InChIKey: WJJMEFLJFLSIIC-MSOSYJBYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 560.39, ALogP 0.37, HBA 15, HBD 5, PSA 266.56, QED 0.08
Compound (SMILES): Nc1nc(N/N=C/CC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PURLHHVKEXTHKJ-ZECVXGKYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.46, ALogP 0.39, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): CN(C)c1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: LEXYJWUETFVIGC-MQFZPSJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 596.69, ALogP 2.45, HBA 11, HBD 4, PSA 142.59, QED 0.19
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VFYURNJRVXVOJY-FUFUOGOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 588.07, ALogP 3.04, HBA 10, HBD 4, PSA 139.35, QED 0.21
Compound (SMILES): Nc1nc(N/N=C/CCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIHYZGLJXJGSKE-LRSBOZTDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 419.49, ALogP 0.78, HBA 11, HBD 5, PSA 163.93, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5cc(C)ccc5C)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCHGFGHOISOOIF-HMBWOLLMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.67, ALogP 2.86, HBA 10, HBD 4, PSA 139.35, QED 0.21
Compound (SMILES): Cc1ccc(C)c(Cn2cc(CC(C)Nc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: JCHGZFONHZXZCN-SDZVYFFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 595.7, ALogP 3.39, HBA 10, HBD 4, PSA 139.35, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(O)c3nc(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)[nH]c3n2)c(Cl)c1
InChIKey: ZLCKIAFHCBNXGY-KBXLZEGYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 549.84, ALogP 1.18, HBA 12, HBD 6, PSA 234.28, QED 0.08
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(CC5CC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XYKNFAGZNIFBEU-IQIGHWHNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.59, ALogP 1.74, HBA 10, HBD 4, PSA 139.35, QED 0.26
Compound (SMILES): O=S(=O)([O-])CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+]
InChIKey: UIBHRNNAGSBDHJ-WNPRKFPVSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.36, ALogP -2.26, HBA 11, HBD 5, PSA 179.92, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: PQOPABQNSOMLKM-ZDMULTEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 843.08, ALogP 6.4, HBA 12, HBD 7, PSA 212.85, QED 0.03
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: UAGWINQNQZLQAK-CNIDIVBVSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 583.35, ALogP -2.09, HBA 17, HBD 8, PSA 322.85, QED 0.06
Compound (SMILES): COc1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: OPLGZJVKEDSAIX-HMBWOLLMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.65, ALogP 2.39, HBA 11, HBD 4, PSA 148.58, QED 0.19
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(SCc4ccccc4Cl)nc32)[C@@H](O)[C@H]1O
InChIKey: SAUOHBZKGNDFHP-MSOSYJBYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 504.85, ALogP 1.21, HBA 11, HBD 5, PSA 180.28, QED 0.18
Compound (SMILES): CCCC/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XUGUNBSDVQONTG-MMFFAPJGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.25
Compound (SMILES): CC1(C)C2CC=C(/C=N/Nc3nc(N)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C1C2
InChIKey: QAOUTOTVCRWICO-JSJNMYJVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 429.48, ALogP 0.41, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): Nc1nc(N/N=C/c2ccccn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YQWVYBPTXMCTKB-DFAZWQRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 386.37, ALogP -1.14, HBA 12, HBD 5, PSA 176.82, QED 0.27
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5ccc(Cl)c(Cl)c5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BXZFTIVBTPYHQM-FUFUOGOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 622.51, ALogP 3.69, HBA 10, HBD 4, PSA 139.35, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OCC2C[C@@H](O)CN2)[C@@H](O)[C@H]1O
InChIKey: PHEYQOBMMIEFLO-LCPDURQRSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.34, ALogP -2, HBA 15, HBD 7, PSA 253.86, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OCC2CCCN2)[C@@H](O)[C@H]1O
InChIKey: ZSVYJJBQUMLTKA-ATJVVDHWSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 510.34, ALogP -0.97, HBA 14, HBD 6, PSA 233.63, QED 0.22
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UXNRYVKPZBALKQ-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: XQNDDBAFHMWJGC-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.53, ALogP 0.87, HBA 10, HBD 4, PSA 139.35, QED 0.31
Compound (SMILES): Nc1nc(N/N=C/C2=CC3CCC2C3)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QBUVHDISZWNLKB-ZHDVDBQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 401.43, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BAYFDGKAUSOEIS-LZGMGDPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.28, ALogP -2.69, HBA 11, HBD 6, PSA 177.59, QED 0.26
Compound (SMILES): CC(C)(C)/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: SCTAEHGEBHCSNO-ANEBDXSGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP -0.54, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)c1
InChIKey: SAYBAKTYBZIPAL-MSOSYJBYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 515.4, ALogP 0.46, HBA 13, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5ccccc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UFGBXDJBINVSLR-FUFUOGOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.62, ALogP 2.38, HBA 10, HBD 4, PSA 139.35, QED 0.22
Compound (SMILES): CCC(/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)CC
InChIKey: UFHNFJAZSMXCLU-JZHHCQBTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.42, ALogP -0.15, HBA 11, HBD 5, PSA 163.93, QED 0.32
Compound (SMILES): Nc1nc(N/N=C/C2CC=CCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XWNBDTFQJKIERB-GYLMJFKXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 389.42, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.26
Compound (SMILES): C/C(=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: LICQQKORWRFLFH-IZRGVSAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.41, ALogP -0.14, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): CCC(CC)=NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: SEINCPJBLWFSNG-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.39, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): Nc1nc(N/N=C/c2ccc3ccccc3c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JQZPCJAGIGKCNN-SHTSFZPOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.44, ALogP 0.62, HBA 11, HBD 5, PSA 163.93, QED 0.22
Compound (SMILES): CCC/C(C)=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZTDUZAAXQJEJCD-YALQBHFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.39, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): Nc1nc(N/N=C/c2cccc(F)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NZKGPEIGDRRDJB-PSOSHUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 403.37, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Cc1cccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ITFYSDWJXCEWHC-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/C2=CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQTDDJWLOUEHCM-ZLZUSTTGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 389.42, ALogP -0.08, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): Nc1nc(N/N=C/c2cc(Br)cs2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HYZPDVHGNVAHPU-QIKUNSQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 470.31, ALogP 0.29, HBA 12, HBD 5, PSA 163.93, QED 0.26
Compound (SMILES): Nc1nc(N/N=C/c2ccncc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FPVAODOSBCIVHS-DFAZWQRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.37, ALogP -1.14, HBA 12, HBD 5, PSA 176.82, QED 0.27
Compound (SMILES): Nc1nc(N/N=C/c2ccsc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PTFBGMKPBUSRAF-RBNPFDJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 391.41, ALogP -0.47, HBA 12, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/c2ccc(F)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: STRJSXCSNWOTCR-PSOSHUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.37, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)CCc1ccc(CCNc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: PQLZDZIUPUIXKK-DXGBFIJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 514.58, ALogP 0.95, HBA 12, HBD 5, PSA 177.87, QED 0.26
Compound (SMILES): C/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHVJQTSTUCTHEA-AHZYFWOJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.31, ALogP -1.56, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): CCC/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PCCBVJAAFJFEQU-LHTCDPGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 351.37, ALogP -0.78, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): C/C(=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1cccs1
InChIKey: IQLKWQFUYKQFMU-AGEQMDLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.44, ALogP -0.08, HBA 12, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/Cc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AVVYXDGJFVGQKA-ZECVXGKYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 399.41, ALogP -0.34, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UJKLXJWVOAMICU-ZLZUSTTGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 385.38, ALogP -0.53, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(N2C=NC3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=NC32)[C@H](O)[C@@H]1O
InChIKey: TUHWWNVHHXSCRP-JYAJPNKXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 556.63, ALogP 0.42, HBA 11, HBD 4, PSA 148.96, QED 0.31
Compound (SMILES): CC(C)=NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ROZXUSPCGRZYRJ-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.34, ALogP -1.17, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): C#C[C@]1(CO)OC(N2C=CC(N)NC2=O)[C@@H](O)[C@@H]1O
InChIKey: AHPUQKGGHKGABH-PPEMGUMOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 269.26, ALogP -2.75, HBA 6, HBD 5, PSA 128.28, QED 0.35
Compound (SMILES): Nc1ncnc2c1nc(N)n2C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N)nc4c(N)ncnc43)O[C@H](COP(=O)(O)O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: KUDFESJEASMDIF-IXVYOMHZSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 706.46, ALogP -3.52, HBA 22, HBD 10, PSA 392.95, QED 0.07
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: ADUQODSMIAKKMU-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.26, ALogP 0.4, HBA 9, HBD 4, PSA 125.55, QED 0.38
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N=[N+]=[N-])nc4c(N)ncnc43)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: OXIKWJJCBPXEDL-IXVYOMHZSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.48, ALogP -0.91, HBA 21, HBD 7, PSA 391.9, QED 0.05
Compound (SMILES): COc1ccccc1/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XGFMYPHNZATDGB-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: FAVZIYDMFVNRCW-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.36, ALogP -0.5, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCC4)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: PTBRDQSOZTUSGH-RJNFYWFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.34, ALogP -0.89, HBA 10, HBD 5, PSA 145.78, QED 0.48
Compound (SMILES): Nc1nc(N/N=C/c2cccnc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ANEJSULZGJKLOJ-DFAZWQRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 386.37, ALogP -1.14, HBA 12, HBD 5, PSA 176.82, QED 0.27