lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-TXDDJGQJSA-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: MLUKUGWIZSNCTC-LAQKVYDXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@@H]2[C@@H](OP(=O)(O)O)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QIMYZCOBXCITIG-IDGPKWJESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from mouse L cell extract
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): Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: NCYHIILDKSQWGE-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 357.37, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1
InChIKey: SRWUHMQKNPGXOP-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: VKWSUNCCYYHASL-USELOVPRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP -0.53, HBA 10, HBD 5, PSA 154.65, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n(C2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br
InChIKey: GCQYYIHYQMVWLT-NAESNILJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): CC(C)N(c1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FOQCCKILBKXEHH-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of photolabeling of 34 kDa polypeptide in adenosine A1 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 116.76, QED 0.6
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VHMUQIWMOXQFBP-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): CC(C)NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKRVKZRCTXANDS-LBXNUOQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SJHKIDBYNDGBMX-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.44, ALogP -0.43, HBA 10, HBD 4, PSA 157.64, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KEHQODWMDIESDD-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.45, ALogP -0.24, HBA 9, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccc(C=O)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GMMGSHSFRWTDFC-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccccc4C=O)nc32)[C@H](O)[C@@H]1O
InChIKey: YVVWPOITEWGFTD-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZYQCLNAQWLOZJU-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.45, ALogP -0.13, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CCCCNc1nc2c(NC3CCCC3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FZFITDOIQWMJEQ-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.49, ALogP 1, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: WGSFKLJPQRFLNY-XLBFBASJSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 706.77, ALogP -3.71, HBA 14, HBD 13, PSA 367.71, QED 0.04
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SODZZEVQQQTQCC-WUGMSWCHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.44, ALogP -1.34, HBA 10, HBD 5, PSA 191.5, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIZKULMOLNNEBR-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WQBPYZUGYLYXQP-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WNFIDAQRAXCXFV-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 450.46, ALogP -0.23, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCN(C)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: WKMDMQGIZQDCQF-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.5, ALogP -2.24, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBRBHMCLZQGNFS-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 429.48, ALogP -1, HBA 10, HBD 4, PSA 151.65, QED 0.45
Compound (SMILES): CCCNc1ncnc2c1nc(NC1CCCC1)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CJONGHTWIJYWQY-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 392.46, ALogP 0.61, HBA 10, HBD 5, PSA 137.58, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc([N+](=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OZUCQMWPUTUNLW-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 453.42, ALogP -0.53, HBA 11, HBD 4, PSA 191.55, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCOCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OSURUMIJMIIULD-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 431.45, ALogP -2.15, HBA 11, HBD 4, PSA 160.88, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(F)(F)F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XUGAOLISVOOLRS-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 476.42, ALogP 0.58, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccs4)nc32)[C@H](O)[C@@H]1O
InChIKey: VKKBMFFFMITCPD-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.45, ALogP -0.37, HBA 10, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccco4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGJTXZLLALEEMC-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.38, ALogP -0.84, HBA 10, HBD 4, PSA 161.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccc5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LSPIHDRNXJOIAM-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.48, ALogP 0.72, HBA 9, HBD 4, PSA 148.41, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CC#N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WAQHCDMLUHHWDN-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.46, ALogP -0.37, HBA 10, HBD 4, PSA 172.2, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEERMPLJABIPET-BORQHUKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.44, ALogP -0.98, HBA 11, HBD 4, PSA 161.3, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)OC(C)(C)C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ODVKPJZQHZRHHH-MGLHCMEQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 536.59, ALogP 0.84, HBA 11, HBD 4, PSA 174.71, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LNWHDDWAECOLJZ-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.47, ALogP 0.15, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IVQJCRPENRVNSX-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.41, ALogP -0.3, HBA 9, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCn4ccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MPDKCFZRMLJWQC-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.41, ALogP -1.59, HBA 11, HBD 4, PSA 166.23, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccncc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NYSHNRMXEXEACQ-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YIIYLKAZVVQVHZ-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 424.42, ALogP -0.73, HBA 10, HBD 5, PSA 168.64, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BFIXXJPTBZXBSK-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FELDORDUXYSUKS-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.43, ALogP -0.85, HBA 10, HBD 5, PSA 174.43, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCSCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GJOQEINPYFPVGM-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.52, ALogP -1.44, HBA 11, HBD 4, PSA 151.65, QED 0.41
Compound (SMILES): CCNc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FHXATHZJDXWJNU-YNJARDAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 310.31, ALogP -1.55, HBA 10, HBD 5, PSA 151.57, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GARQAYNTACVSPU-YSPQCQSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.48, ALogP -0.42, HBA 10, HBD 5, PSA 185.71, QED 0.29
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KLQZJMFJDBEGSI-FJFSNTMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): CCCNc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NWTYDBOTPUVADO-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.34, ALogP -1.16, HBA 10, HBD 5, PSA 151.57, QED 0.46
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCN=C=S
InChIKey: YFYOMNAXPYLINO-ZCFZTJMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 618.68, ALogP 1.12, HBA 13, HBD 6, PSA 196.11, QED 0.08
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: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 = 6400 nM (pChEMBL 5.190000057220459)
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-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibitory constant against rat kidney Methionine adenosyltransferase II
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 521.21, ALogP -1.24, HBA 14, HBD 7, PSA 279.13, QED 0.19
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: APTKSGDBXBZUEM-BSPZJRRFSA-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 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.46, ALogP 1.57, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): CCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VFZXAVDWAOZOPF-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 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 295.3, ALogP -1.42, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SAXJBFLQBSTCMU-KNFXUPHZSA-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.9, ALogP 2.22, HBA 8, HBD 4, PSA 112.66, QED 0.57
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 prokaryotic Escherichia coli Putrescine aminopropyltransferase was determined
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.51, ALogP -1.15, HBA 11, HBD 6, PSA 183.38, QED 0.25
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: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 > 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), Mus musculus
UniProt: Q05921
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from mouse L cell extract
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Mus musculus
UniProt: Q05921
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from mouse L cell extract
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 991.62, ALogP -3.54, HBA 30, HBD 11, PSA 495.75, QED 0.04
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nccc32)[C@H](O)[C@@H]1O
InChIKey: WUGRULFBIOCDEZ-FLYGSYRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: VDAITUUOENAMKK-BORQHUKESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.37, ALogP -0.66, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MIGNEXCHXYOFBR-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): Nc1nc(C#CCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLHVEMZSFWQLLJ-USELOVPRSA-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.44, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(C#CCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GTVXLSBWSPRRCQ-WLEDDMDJSA-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 401.47, ALogP 0.73, HBA 9, HBD 4, PSA 139.54, QED 0.55
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 for Escherichia coli with respect to ATP.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 10 nM (pChEMBL 8)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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 low affinity component of Adenosine A1 receptor from rat brain membranes using [3H]DPCPX
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.46, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.39
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 low affinity component of Adenosine A1 receptor from rat brain membranes using [3H]DPCPX
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 416.48, ALogP 0.49, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OUNUAAZXFANVEB-IPCZQBQASA-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 = 364 nM (pChEMBL 6.440000057220459)
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 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 = 272 nM (pChEMBL 6.570000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.89, ALogP 1.62, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VHDVIVCGVBABKA-AARXTDBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.86, ALogP 1.23, HBA 9, HBD 4, PSA 125.55, QED 0.45
Compound (SMILES): CCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCC)c1=O
InChIKey: OJYWZHYTEZNOMD-XAUNWSGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.5, ALogP 0.35, HBA 10, HBD 3, PSA 131.74, QED 0.47
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: GQOMSVTXZFYGHP-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.5, ALogP -0.33, HBA 10, HBD 2, PSA 131.82, QED 0.58
Compound (SMILES): CCCCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIKey: JGOAVWGPNCDCCZ-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.58, ALogP 0.89, HBA 10, HBD 3, PSA 140.61, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: ZOVISKJCTXUXIV-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 437.5, ALogP -0.28, HBA 10, HBD 3, PSA 140.61, QED 0.49
Compound (SMILES): CCCC/C=C\c1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-VNQJOJJRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIKey: DVAYXRDQFWKYQL-GWRCBPMCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 452.55, ALogP 1.13, HBA 10, HBD 3, PSA 131.74, QED 0.41
Compound (SMILES): CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JHIMHVBCQIZHLQ-VTRSQVMYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 351.41, ALogP 0.14, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O
InChIKey: QVJYWLRRZPETNA-YNJARDAQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA
Measurement: Ki = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.28, ALogP -2.95, HBA 10, HBD 3, PSA 131.74, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGHBSDMIMVOTOO-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 514.46, ALogP -0.45, HBA 15, HBD 5, PSA 228.51, QED 0.11
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: NGVYRIMOEHAVKQ-NGHMWODESA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Compound was tested for binding affinity against Fucosyltransferase 6
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 803.66, ALogP 2.05, HBA 18, HBD 7, PSA 301.64, QED 0.05
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCC(=O)NC5=CC6C(=O)c7ccccc7C(=O)C6C=C5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: UBWDXEGVJSNNTA-NUDHWOQMSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Compound was tested for binding affinity against Fucosyltransferase 6
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 831.63, ALogP 0.83, HBA 20, HBD 7, PSA 335.78, QED 0.06
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDCSNCJRLBNEKL-SHYKTDFTSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Compound was tested for binding affinity against Fucosyltransferase 6
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 761.58, ALogP 0.88, HBA 18, HBD 7, PSA 301.64, QED 0.07
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AJASMUGOIFKXOZ-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CC(C)C[C@H](CO)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IFXXETIETNTLBL-RXORQQCGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.41, ALogP -0.74, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CYIFVQMMHGFZCJ-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 587.58, ALogP 0.32, HBA 13, HBD 6, PSA 235.72, QED 0.16
Compound (SMILES): CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: ALQXBWHXWIDDKS-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 485.5, ALogP 1.01, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCCCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: LXHOSGMPFDCRKI-OYBGHCQBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 476.28, ALogP -0.14, HBA 10, HBD 4, PSA 128.79, QED 0.35
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPNRHMKJJKJRCL-JOXGBPAOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 435.87, ALogP 0.11, HBA 10, HBD 5, PSA 145.78, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWGYEMOAIDUCGV-MQFZPSJKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 668.82, ALogP 2.53, HBA 12, HBD 5, PSA 183.83, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JEXFNNUDLKOIMC-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum
Measurement: Ki = 6083 nM (pChEMBL 5.21999979019165)
Descriptors: MW 570.57, ALogP 1.11, HBA 15, HBD 5, PSA 228.51, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIHHSFSJCVDHT-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.51, ALogP 0.33, HBA 15, HBD 5, PSA 228.51, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAZHRVUTEATTIV-MGLHCMEQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum
Measurement: Ki = 5096 nM (pChEMBL 5.289999961853027)
Descriptors: MW 598.62, ALogP 1.89, HBA 15, HBD 5, PSA 228.51, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZRVXKIGWMZOKNP-HJMQJNHMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 626.67, ALogP 2.67, HBA 15, HBD 5, PSA 228.51, QED 0.06
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCC(=O)NCc5cccc6ccccc56)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: DNUNOKHUNRQYPM-MRAMLHFRSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Compound was tested for binding affinity against Fucosyltransferase 6
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 735.54, ALogP 0.64, HBA 18, HBD 7, PSA 301.64, QED 0.08
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(I)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MAEGRIICEOKVOO-JOXGBPAOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 527.32, ALogP 0.06, HBA 10, HBD 5, PSA 145.78, QED 0.21
Compound (SMILES): OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPNRHMKJJKJRCL-TWNDCJQTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.87, ALogP 0.11, HBA 10, HBD 5, PSA 145.78, QED 0.33
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCOCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: YJULCAKUOSHTTO-RJNFYWFKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 478.25, ALogP -1.3, HBA 11, HBD 4, PSA 138.02, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GHVSKPLCDJFXKE-SJRXCUDTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 724.93, ALogP 4.09, HBA 12, HBD 5, PSA 183.83, QED 0.08
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: BPTYAJAIOKEOCT-HXFPNWOQSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Compound was tested for binding affinity against Fucosyltransferase 6
Measurement: Ki = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 789.64, ALogP 1.66, HBA 18, HBD 7, PSA 301.64, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KOGCCAVKYNHTGW-IQIGHWHNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 598.69, ALogP 0.58, HBA 12, HBD 5, PSA 183.83, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXKGEFIRDVVGKW-HJMQJNHMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.71, ALogP 0.97, HBA 12, HBD 5, PSA 183.83, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DJXCSFITSMYHGG-YWVZPYGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 696.87, ALogP 3.31, HBA 12, HBD 5, PSA 183.83, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJDPJPUVKHWZHU-FUFUOGOSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor of rat testis membrane using [3H](R)-PIA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 640.77, ALogP 1.75, HBA 12, HBD 5, PSA 183.83, QED 0.13
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OVWITDYOKXEQLX-WLEDDMDJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.42, ALogP 0.27, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): NC(=O)c1ncn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(CC1=NC2C(=O)NC(N)=NC2C=C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: CSRHKEPQMMBPFZ-LXFWUPRUSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 817.66, ALogP -3, HBA 16, HBD 10, PSA 381.21, QED 0.06
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: DUVUQYFYWUDDPW-UKDPARRBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: BOZPDAHEDOGGOU-SHQIVCLASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I
InChIKey: MPIIQNVLVJWSSQ-PZGKNFOESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 512.31, ALogP 0.28, HBA 10, HBD 5, PSA 151.57, QED 0.23
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](OC(C)=O)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: MRTZWLWZFJCUDS-JWISNHSZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.45, ALogP 0.1, HBA 11, HBD 2, PSA 137.81, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O
InChIKey: XOWSUZTZJZESHK-FIALEDGQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 430.46, ALogP -0.18, HBA 10, HBD 3, PSA 131.74, QED 0.47