lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]3O)c2n1
InChIKey: NHAUWNFNNPFQTH-YKJSEVMDSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.66, ALogP -0.97, HBA 14, HBD 5, PSA 217.8, QED 0.17
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UTPPILOHDMJGIZ-YGRWOYCQSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 539.62, ALogP -0.68, HBA 13, HBD 5, PSA 217.8, QED 0.19
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PONIAOPQSSAZPE-MINKBCJLSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.97, ALogP -1.86, HBA 14, HBD 5, PSA 217.8, QED 0.23
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(n2c(Sc3ccccc3)nc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BUCZHTJKMXKVFU-FJFSNTMWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 456.37, ALogP 0.41, HBA 11, HBD 5, PSA 180.28, QED 0.32
Compound (SMILES): Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FAGBMJWRFRHMCM-FJFSNTMWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 489.83, ALogP 0.94, HBA 11, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PA14 LecA expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 504.44, ALogP -7.57, HBA 16, HBD 11, PSA 268.68, QED 0.15
Compound (SMILES): Nc1ncnc2c1nc(SCCCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JMJDJKRUMCJTKC-PZGKNFOESA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 497.47, ALogP 0.86, HBA 11, HBD 5, PSA 186.07, QED 0.16
Compound (SMILES): CC(Cc1ccccc1)Nc1ccnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VNLORGGVQXIXRL-PBAUSWOHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.44, ALogP 1.09, HBA 8, HBD 4, PSA 112.66, QED 0.5
Compound (SMILES): CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3c(SCC)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: FIIGSCDDGQHPGP-MWAAXNIYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1036.61
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: RGKSIHYBXOJSBP-YNJARDAQSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibitory constant against rat liver Methionine adenosyltransferase I
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 521.21, ALogP -1.24, HBA 14, HBD 7, PSA 279.13, QED 0.19
Compound (SMILES): Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CPWAWCBKSUKLAZ-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 514.41, ALogP 0.34, HBA 13, HBD 5, PSA 229.21, QED 0.12
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4c5ccccc5cc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PIRKENBEBYLCJH-ODZZBHCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.49, ALogP 2.36, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: APTKSGDBXBZUEM-BSPZJRRFSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.46, ALogP 1.57, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): CCCCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MNZDTQPQUDHCOK-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 379.46, ALogP 0.92, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VFZXAVDWAOZOPF-BIOSCVOMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 295.3, ALogP -1.42, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): C#C[C@H](O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HDHDZFOKOBYFND-QHHQSULJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- DPCPX binding to Adenosine A1 receptor ofrat brain membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.27, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CCBDZINEVBVRPC-DXGBFIJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.45, ALogP 1.62, HBA 9, HBD 4, PSA 125.55, QED 0.38
Compound (SMILES): CCOC(=O)/C=C\C=C\[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NOSLZKWIYSEDED-UJNDGQKMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory constant for S-adenosyl-homocysteine hydrolase, was determined using Kitz and Wilson equation {Kobs = Kinact. [I]/(Ki + [I])}.
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.36, ALogP -0.3, HBA 10, HBD 3, PSA 145.61, QED 0.37
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SAXJBFLQBSTCMU-KNFXUPHZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 410.9, ALogP 2.22, HBA 8, HBD 4, PSA 112.66, QED 0.57
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: QZSADUODEOMMSN-RTTOTBAPSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Binding affinity towards Adenosine deaminase
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 283.28, ALogP -0.98, HBA 8, HBD 4, PSA 120.33, QED 0.55
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4c5ccccc5Oc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WMMRZGKUFUEPTA-BPOYXTRHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.48, ALogP 1.79, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): C=C=CSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZFAWASFVMCUEA-RJNFYWFKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.36, ALogP 0.06, HBA 9, HBD 3, PSA 119.31, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCCBr)[C@@H](O)[C@H]1O
InChIKey: XISKJGIKACZSCK-PUXKXDTASA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.26, ALogP 0.16, HBA 9, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): CCCSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IVGJMPBYPXLAAV-RJNFYWFKSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.39, ALogP 0.17, HBA 9, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): C#CCSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XBXUKPOCALYIGN-RJNFYWFKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.36, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3cccnc32)[C@H](O)[C@@H]1O
InChIKey: JVODRKOKQFRWIN-YIPHXTPMSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 251.24, ALogP -0.96, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): CC#CSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BVZRFAXRAGNGMS-RJNFYWFKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.36, ALogP -0.26, HBA 9, HBD 3, PSA 119.31, QED 0.66
Compound (SMILES): CCOC(=O)/C=C/C=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NOSLZKWIYSEDED-SMJOREBHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory constant for S-adenosyl-homocysteine hydrolase, was determined using Kitz and Wilson equation {Kobs = Kinact. [I]/(Ki + [I])}.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP -0.3, HBA 10, HBD 3, PSA 145.61, QED 0.37
Compound (SMILES): NCCCCNC(CCN)CC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QWWYIMOIEWLIOP-WFIMNSBASA-N
Target: Spermidine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P19623
Assay: Inhibition of Putrescine aminopropyl transferase (PAPT) in rat liver
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.51, ALogP -1.15, HBA 11, HBD 6, PSA 183.38, QED 0.25
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](C(=O)NCCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: GKWQUKNUAYQVQA-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 402.46, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.39
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](CNC(C)=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SUWNGWJYONLIJJ-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 472 nM (pChEMBL 6.326000213623047)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](CNC(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: OSTXQEXLPPTHSC-NVONZOAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 472 nM (pChEMBL 6.326000213623047)
Descriptors: MW 403.44, ALogP -0.5, HBA 9, HBD 5, PSA 160.44, QED 0.33
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](CNC=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: IVSJENRDNXAYOZ-NVONZOAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 472 nM (pChEMBL 6.326000213623047)
Descriptors: MW 374.4, ALogP -0.68, HBA 9, HBD 4, PSA 148.41, QED 0.3
Compound (SMILES): COc1ccc(CNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: WKLUVXPRVSEQLM-PZGKNFOESA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 626.35, ALogP 0.18, HBA 15, HBD 7, PSA 280.16, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: OCOLIMYIUOUURJ-HSJDDFSDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.3, ALogP -3.17, HBA 18, HBD 9, PSA 338.05, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: VNPKTWRVZSMWLG-HHPSRGLHSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from rabbit reticulocyte lysate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 991.62, ALogP -3.54, HBA 30, HBD 11, PSA 495.75, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](OP(=O)(O)O)O[C@@H]3n3cnc4c(N)ncnc43)O[C@@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: VNPKTWRVZSMWLG-SCWIWETGSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from rabbit reticulocyte lysate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 991.62, ALogP -3.54, HBA 30, HBD 11, PSA 495.75, QED 0.04
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JTYXAUTVTBTIHT-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.55, ALogP 2.46, HBA 9, HBD 4, PSA 125.55, QED 0.27
Compound (SMILES): O=C1O[C@H](C(O)CO)[C@@H](O)[C@H]1O
InChIKey: SXZYCXMUPBBULW-LQXMCGDCSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00462
Assay: The compound was tested for its inhibitory activity against beta-mannosidase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 178.14, ALogP -3.01, HBA 6, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPQAIKZDEHGLBC-BORQHUKESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.43, ALogP 0.11, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC23CC4CC(C2)C(C4)C3)[C@@H](O)[C@H]1O
InChIKey: PXJOPVBSHVHQCP-BCULZPEKSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.44, ALogP -0.28, HBA 9, HBD 4, PSA 148.41, QED 0.55
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VDTPBYBUCBOTNQ-OFRRTHGGSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.57, ALogP 2.06, HBA 9, HBD 4, PSA 148.41, QED 0.34
Compound (SMILES): CCCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BYVZQVBXRFZWMY-VDXVPGQCSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.54, ALogP 1.67, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VAZUKUKQSVLTGE-FRLFKWGPSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.49, ALogP 0.89, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nccc32)[C@H](O)[C@@H]1O
InChIKey: WUGRULFBIOCDEZ-FLYGSYRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): CCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IMWVGIWROMGXIY-BITNSZHFSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.51, ALogP 1.28, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NO)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CDHXBTRAVMKHBY-QEWWJOJQSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of Adenosine deaminase from calf intestine.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.7, ALogP -0.5, HBA 9, HBD 5, PSA 132.89, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: VDAITUUOENAMKK-BORQHUKESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.37, ALogP -0.66, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@H]1O
InChIKey: CPOJGSHCVPOTHR-XMPBIXIQSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.47, ALogP 0.11, HBA 9, HBD 4, PSA 148.41, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
InChIKey: LQAZHNHWXDUXTM-FRLFKWGPSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.42, ALogP -0.64, HBA 11, HBD 4, PSA 166.87, QED 0.39
Compound (SMILES): CC(C)CONC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GCWNBWOAXTZZMS-JDSSLJPYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.35, ALogP -1.27, HBA 10, HBD 4, PSA 157.64, QED 0.48
Compound (SMILES): CCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCDJAMMIINNDNH-CDJKEZFESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.46, ALogP 0.5, HBA 9, HBD 4, PSA 148.41, QED 0.45
Compound (SMILES): CCONC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUOPPEPOYIWOPW-QQIVLSGASA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.3, ALogP -1.9, HBA 10, HBD 4, PSA 157.64, QED 0.47
Compound (SMILES): CC1CCCCC1NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BJLZRUNZDQTURJ-AXBRFSAVSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.42, ALogP -0.28, HBA 9, HBD 4, PSA 148.41, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2CCCCCCC2)[C@@H](O)[C@H]1O
InChIKey: ZIHYGOOJSWDFKE-CDJKEZFESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.44, ALogP 0.26, HBA 9, HBD 4, PSA 148.41, QED 0.58
Compound (SMILES): CCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MIGNEXCHXYOFBR-JDSSLJPYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CC(=O)NCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KPBXYHTYRSJTOG-BITNSZHFSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.51, ALogP -0.38, HBA 10, HBD 5, PSA 177.51, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2CCCCCC2)[C@@H](O)[C@H]1O
InChIKey: KPWDTXHVLJHBRL-BORQHUKESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.42, ALogP -0.13, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)[C@@H](O)[C@H]1O
InChIKey: QGZRXXNUTHHOES-GSTYMQATSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.47, ALogP -0.03, HBA 9, HBD 4, PSA 148.41, QED 0.55
Compound (SMILES): CC(=O)NCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGOVCSJSAPZKEW-JDSSLJPYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.35, ALogP -2.72, HBA 10, HBD 5, PSA 177.51, QED 0.35
Compound (SMILES): NCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OOPDCKNKYVGROT-CDJKEZFESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.48, ALogP -0.56, HBA 10, HBD 5, PSA 174.43, QED 0.32
Compound (SMILES): Nc1nc(C#CCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLHVEMZSFWQLLJ-USELOVPRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 387.44, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): CC(C)(C)CSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BRTIBYXSCNUYAI-RJNFYWFKSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O18956
Assay: Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) from bovine spleen.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 609.38, ALogP 0.51, HBA 15, HBD 7, PSA 279.13, QED 0.14
Compound (SMILES): Nc1ncnc2c1nc(SC1CCCCCC1)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ITHALRZYGJHCCL-AARXTDBFSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O18956
Assay: Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) from bovine spleen.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 635.42, ALogP 1.19, HBA 15, HBD 7, PSA 279.13, QED 0.14
Compound (SMILES): Nc1nc(C#CCCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ULQCKSPKFVTUII-ABLYXCJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki > 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.49, ALogP 1.12, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: REJSWSGRGOCNSY-USDBNLMRSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.41, ALogP -0.28, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CCCCCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: MRACZEPPHYGLJZ-FJFSNTMWSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O18956
Assay: Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) from bovine spleen.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 623.41, ALogP 1.04, HBA 15, HBD 7, PSA 279.13, QED 0.09
Compound (SMILES): Nc1nc(C#CCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GTVXLSBWSPRRCQ-WLEDDMDJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.47, ALogP 0.73, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): CCCCCC(O)C#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LEGBYFGNEIANHI-YGCMMPGZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.43, ALogP -0.69, HBA 10, HBD 5, PSA 159.77, QED 0.32
Compound (SMILES): CCCC(O)C#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BFWNZLHVAVJTFL-KVKATIGTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.37, ALogP -1.47, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NO)[C@@H](O)[C@H]1O
InChIKey: JKMMPUVFRIXQOW-TXDDJGQJSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 296.24, ALogP -2.47, HBA 10, HBD 5, PSA 168.64, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2CC3CCC2C3)[C@@H](O)[C@H]1O
InChIKey: AVGJZTUBYHRNRH-HREYFPERSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.4, ALogP -0.67, HBA 9, HBD 4, PSA 148.41, QED 0.55
Compound (SMILES): CCC(C)NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFTOWFOBXYNWNR-ZAJFNEBOSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.55
Compound (SMILES): Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JEPMZJFYPKIARB-VTRSQVMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.39, ALogP -1.32, HBA 10, HBD 5, PSA 159.77, QED 0.4
Compound (SMILES): NC(=O)CCC(N)COP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[Na+]
InChIKey: GCKJKLFVFDKTFI-TWLVCTMHSA-M
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P47897
Assay: The compound was evaluated for inhibition of Glutaminyl-tRNA synthetase with respect to glutamine.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.37, ALogP -2.25, HBA 13, HBD 6, PSA 244.18, QED 0.21
Compound (SMILES): Nc1nc(C#CC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SPCDBDGCCCNQAE-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.41, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): Nc1nc(C#CCCC2CCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LIEDMTGTABXUMA-USELOVPRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 387.44, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CXZRALAESZDRAF-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of Adenosine A1 receptor from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.46, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.39
Compound (SMILES): CCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XVSCSXLLBNRAMP-UHILAVMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.4, ALogP -0.93, HBA 10, HBD 4, PSA 145.33, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQURNYFYJQZCST-MUXLQMKUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by Reverse transcriptase activity in cells acutely infected with HIV-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 2.19, HBA 10, HBD 4, PSA 145.33, QED 0.32
Compound (SMILES): CCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AKVUSGVIDMXJFH-MVMYICEXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by Reverse transcriptase activity in cells acutely infected with HIV-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 0.63, HBA 10, HBD 4, PSA 145.33, QED 0.43
Compound (SMILES): CCCCCCC#Cc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIMMRHBOIMZDAG-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCCCCCC#Cc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PMGLTLWPPAGOLD-IPCZQBQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 360.41, ALogP 0.76, HBA 8, HBD 3, PSA 113.52, QED 0.51
Compound (SMILES): CCCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OWLODFAYQTXWOW-UFGDYNHISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by Reverse transcriptase activity in cells acutely infected with HIV-1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.56, ALogP 1.41, HBA 10, HBD 4, PSA 145.33, QED 0.38
Compound (SMILES): CCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JWKOMVYMSCGQMK-IJZINVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by Reverse transcriptase activity in cells acutely infected with HIV-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.54, ALogP 1.02, HBA 10, HBD 4, PSA 145.33, QED 0.41
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: QPSWCSVLRYCTOZ-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of Adenosine A1 receptor from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.48, ALogP 0.49, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): CCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UYUQZYKZWDOCAL-KHQLZDJDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.43, ALogP -0.54, HBA 10, HBD 4, PSA 145.33, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CP(=O)(O)OC(=O)C(N)CCC(=O)O)[C@@H](O)[C@H]1O
InChIKey: FBOWTUIAYIBXON-OQWAHBNPSA-N
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P47897
Assay: The compound was evaluated for inhibition of Glutaminyl-tRNA synthetase with respect to glutamine.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.34, ALogP -2.05, HBA 13, HBD 6, PSA 246.23, QED 0.23
Compound (SMILES): CN1N=C(NC(=O)c2ccccc2)c2cn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: YGBKJDHHNOQVAZ-VBFWCBHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.42, ALogP -0.42, HBA 10, HBD 4, PSA 145.33, QED 0.44
Compound (SMILES): CCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OLTSYFIBMUFIHW-OZLRJOHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.48, ALogP 0.24, HBA 10, HBD 4, PSA 145.33, QED 0.46
Compound (SMILES): CCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YIJMHNIKYOQXCV-UOKLKBILSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.37, ALogP -1.32, HBA 10, HBD 4, PSA 145.33, QED 0.52
Compound (SMILES): C[C@H]1OC(n2cc3c4c(ncnc42)N(C)N=C3N)[C@H](O)[C@@H]1O
InChIKey: YTKZASZUFAJINQ-ZMYMDVFVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP -0.86, HBA 9, HBD 3, PSA 122.02, QED 0.63
Compound (SMILES): NC(=O)CCC(N)C(=O)NS(=O)(=O)O[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGMXCBAZOVILOW-HWPMZYSWSA-N
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P47897
Assay: The compound was evaluated for binding affinity to Glutaminyl-tRNA synthetase with respect to glutamine.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.43, ALogP -4.04, HBA 14, HBD 6, PSA 260.89, QED 0.22
Compound (SMILES): CC(=O)c1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XGFZBMXFFDOTCM-DYBKHPDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 309.28, ALogP -1.78, HBA 10, HBD 4, PSA 156.61, QED 0.48
Compound (SMILES): CCCCCC/C=C\c1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MZAPRKPIBOJSHM-PSGOCCEUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 377.45, ALogP 1, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CN1N=C(NC(=O)C(C)(C)C)c2cn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: KZSLKSHWYOKPFQ-JZVWYZPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP -0.68, HBA 10, HBD 4, PSA 145.33, QED 0.51
Compound (SMILES): CC(C)C(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XFSWRETVBMSRPD-QGVCZWLHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP -1.07, HBA 10, HBD 4, PSA 145.33, QED 0.52
Compound (SMILES): COP(=O)(OCC(N)CCC(N)=O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: AZHMQAIJYINVEJ-AOIANAPZSA-N
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P47897
Assay: The compound was evaluated for inhibition of Glutaminyl-tRNA synthetase with respect to glutamine.
Measurement: Ki ~ 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP -1.59, HBA 14, HBD 5, PSA 233.18, QED 0.23
Compound (SMILES): CC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFPFKBWRGWEVAN-LUPRYYEXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.35, ALogP -1.71, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JKTLZVSPJCPSBE-FJWHWRQUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells acutely infected with HIV-1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.45, ALogP -0.15, HBA 10, HBD 4, PSA 145.33, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCCCF)[C@@H](O)[C@H]1O
InChIKey: UWHBOQMWBBJYCL-RJNFYWFKSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.38, ALogP 0.12, HBA 9, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OUNUAAZXFANVEB-IPCZQBQASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 1.18, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): C#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ILZDIASZHUIPSA-BIOSCVOMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 291.27, ALogP -2, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OVICXQSQXALSST-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.89, ALogP 1.62, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): CCSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HMXHURAGFHWODC-PUXKXDTASA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.37, ALogP -0.22, HBA 9, HBD 3, PSA 119.31, QED 0.71
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VHDVIVCGVBABKA-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.86, ALogP 1.23, HBA 9, HBD 4, PSA 125.55, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIKey: XECCOMIMOJOGCO-PUXKXDTASA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.37, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CCCOCCC#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QKIDAIOPJCZWLU-NVONZOAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.4, ALogP -0.81, HBA 10, HBD 4, PSA 148.77, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCCCl)[C@@H](O)[C@H]1O
InChIKey: FVGIUFRYMWAPRK-PUXKXDTASA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.81, ALogP 0, HBA 9, HBD 3, PSA 119.31, QED 0.51
Compound (SMILES): CCCCCCCCCCC#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OOQOFKPSYBGIHK-CRWZYULMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]-CHA
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 431.54, ALogP 1.9, HBA 9, HBD 4, PSA 139.54, QED 0.33