lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: FOUQIXNUUYCGAU-CDJKEZFESA-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.47, ALogP -0.67, HBA 10, HBD 3, PSA 140.61, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: WBRDCDOOPKSAOQ-IKYDMHQPSA-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 396.44, ALogP -0.43, HBA 10, HBD 3, PSA 131.74, QED 0.55
Compound (SMILES): CCCCn1c(=O)n(C(=O)c2ccccc2)c(=O)c2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CHXCLYZHVOMNFT-XZHXJBAPSA-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 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.44, ALogP -0.54, HBA 11, HBD 3, PSA 148.81, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCC)c1=O
InChIKey: KVOVXTNYWRLQGE-FJFSNTMWSA-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 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 368.39, ALogP -1.21, HBA 10, HBD 3, PSA 131.74, QED 0.58
Compound (SMILES): Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SJMVCDOAQMYAKZ-FIALEDGQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.48, ALogP 0.81, HBA 10, HBD 4, PSA 148.77, QED 0.36
Compound (SMILES): CCC(CC)COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NTYPVNGUVMSVFV-FJFSNTMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(CC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FYOIUZCREGUNRZ-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.52, ALogP -1.07, HBA 11, HBD 6, PSA 197.74, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYAYQWJSZQGEAN-LPTUKRJWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.51, ALogP -0.31, HBA 11, HBD 4, PSA 174.71, QED 0.42
Compound (SMILES): Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XJKXWQWDRJJFSJ-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): Cc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: GSAWFLPNQAJEAY-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: COQHOBWLVLQVTK-WHXREITPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 323.35, ALogP -0.64, HBA 9, HBD 4, PSA 139.54, QED 0.57
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(CO)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BIZJLESAYXWLFO-LPTUKRJWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 434.5, ALogP -0.5, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CCCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HSCDJYUJIKPWKV-OYBGHCQBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.38, ALogP -0.41, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GCHOQLCPANZXCE-FJFSNTMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.34, ALogP -0.19, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): Nc1nc(OCCC2CCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DWDZRGBQUYLPRC-AARXTDBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CC[C@H](COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: USLJMXLGCOTUAZ-OTWPHILTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(C(=O)O)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: NGIPWYMHJOWWDB-BVCCDACTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.48, ALogP -0.4, HBA 10, HBD 5, PSA 185.71, QED 0.39
Compound (SMILES): CCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BOHZYKDFAJFENY-PUXKXDTASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.33, ALogP -1.19, HBA 10, HBD 4, PSA 148.77, QED 0.53
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1OC
InChIKey: MWGCPRBVVATXOT-XAUNWSGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.45, ALogP -0.34, HBA 12, HBD 4, PSA 167.23, QED 0.36
Compound (SMILES): CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZPQXPWPLGNNODE-RHYXXNLNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 309.33, ALogP -1.03, HBA 9, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): COc1cc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
InChIKey: WEPUZIQJMHMFOF-XZHXJBAPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.47, ALogP -0.33, HBA 13, HBD 4, PSA 176.46, QED 0.32
Compound (SMILES): Nc1nc(OCCc2ccccc2Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YQJOQMNSXDWHBK-IKYDMHQPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FUODJAMHKWCPRT-AARXTDBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.37, ALogP -0.4, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): CCOCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KFHNNYVUTJMSFH-JTWWZTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.38, ALogP -1.01, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(COC(C)=O)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SUEHHUUEAGZQKW-QESAYZNISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.53, ALogP 0.08, HBA 11, HBD 4, PSA 174.71, QED 0.4
Compound (SMILES): Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MBGQRXQQNDVPAT-IKYDMHQPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VHIOSLZQMMZIMG-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.49, ALogP -0.69, HBA 10, HBD 5, PSA 160.44, QED 0.19
Compound (SMILES): CCCOCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AOLLQMMHJAYASQ-WHXREITPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 339.35, ALogP -1.05, HBA 10, HBD 4, PSA 148.77, QED 0.48
Compound (SMILES): CC(C)COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RDKZAAFOJHDECJ-RJNFYWFKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.35, ALogP -0.95, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CCCOCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QZIQXTJSJONATN-JTWWZTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 353.38, ALogP -1.01, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: NEYZNILTYLJDQR-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AXQPZHZXHWEFFP-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.47, ALogP 0.76, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CN(C)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GHWVUFINSTUUTL-YSPQCQSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 465.51, ALogP -0.35, HBA 10, HBD 4, PSA 151.65, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(CC(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BDPKVKZJCZZQJR-UZNLOIBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.55, ALogP -0.98, HBA 12, HBD 5, PSA 186.74, QED 0.11
Compound (SMILES): CCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RROANHICBKIZLM-RJNFYWFKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.35, ALogP -0.8, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): Nc1nc(OCCO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VRVYGUJRRXCMIH-YNJARDAQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.3, ALogP -2.61, HBA 11, HBD 5, PSA 169, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YRENXTLWXUYXBN-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 469.48, ALogP -0.56, HBA 10, HBD 5, PSA 160.44, QED 0.18
Compound (SMILES): CCCc1ccccc1Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JMNYEQNBORDPSL-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.42, ALogP 1.13, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CGBXXQWVMLPKMU-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.33, ALogP 0.32, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XPUFNTFEUQZNQM-NBEJSBDLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.45, ALogP 0.75, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): O=C1CN(C2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1
InChIKey: IVVUGGIVZUMZPF-HDPJAJKNSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Binding affinity against cytidine deaminase of human liver
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.24, ALogP -3.14, HBA 6, HBD 4, PSA 102.26, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDYMCRRFCMRFKB-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): C[C@H]1N=C2c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3N=CN2[C@@H]1c1ccccc1
InChIKey: JRYXPZRNIIPBTF-REAAWNRYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 383.41, ALogP 0.36, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: RRIMGHYVFLDJCX-YLEKBUCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 383.41, ALogP -0.16, HBA 9, HBD 3, PSA 115.7, QED 0.68
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: RRIMGHYVFLDJCX-GHGWNVDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.41, ALogP -0.16, HBA 9, HBD 3, PSA 115.7, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(N)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YCLVIQWVMXAGIF-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VEZWNXIFXWOTKK-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.39, ALogP -0.29, HBA 11, HBD 4, PSA 177.56, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YOGNCNSAAJCWQI-FRLFKWGPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 477.32, ALogP 0.96, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFUHYAZTIWDXOX-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.33, ALogP 0.32, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(S(=O)(=O)O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YLBLAXOLWOEPLP-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.46, ALogP -0.95, HBA 11, HBD 5, PSA 188.79, QED 0.28
Compound (SMILES): O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAHUQBRDORMHJS-BITNSZHFSA-N
Target: Adenosine receptor 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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.43, ALogP 0.34, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(NC(C)=O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLAGMOHSCDTLJM-BITNSZHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.45, ALogP -0.24, HBA 10, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): O=C1NCC=CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBBIVXDEBCKFIZ-BYBOBHAWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Binding affinity against cytidine deaminase of human liver
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.25, ALogP -1.99, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CCCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCCC)c1=O
InChIKey: UVSJCAZXTSJNKM-BITNSZHFSA-N
Target: Adenosine receptor 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 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.52, ALogP 0.11, HBA 10, HBD 3, PSA 140.61, QED 0.44
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(N)=O)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: QXCRTFQQXBWPNI-BORQHUKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 409.44, ALogP -0.94, HBA 10, HBD 3, PSA 154.6, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCC)c1=S
InChIKey: YYRMVUPCBODKFG-IKYDMHQPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]- CGS-21680 in rat striatal membranes A2a receptor
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.51, ALogP 0.94, HBA 10, HBD 3, PSA 114.67, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CC(=O)NCc2cccc(I)c2Cl)[C@@H](O)[C@H]1O
InChIKey: VCWAEDOYGZHEPF-ZBSNKJFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 544.74, ALogP 0.99, HBA 9, HBD 4, PSA 148.41, QED 0.35
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(/C=C/c4ccccc4)nc32)[C@@H](O)[C@H]1O
InChIKey: FDECTXVELJOIGN-MGOIPWNFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.34, ALogP 0.43, HBA 10, HBD 5, PSA 180.28, QED 0.33
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: UAGWINQNQZLQAK-CNIDIVBVSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 583.35, ALogP -2.09, HBA 17, HBD 8, PSA 322.85, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OCC2C[C@@H](O)CN2)[C@@H](O)[C@H]1O
InChIKey: PHEYQOBMMIEFLO-LCPDURQRSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.34, ALogP -2, HBA 15, HBD 7, PSA 253.86, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OCC2CCCN2)[C@@H](O)[C@H]1O
InChIKey: ZSVYJJBQUMLTKA-ATJVVDHWSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 510.34, ALogP -0.97, HBA 14, HBD 6, PSA 233.63, QED 0.22
Compound (SMILES): C#C[C@]1(CO)OC(N2C=CC(N)NC2=O)[C@@H](O)[C@@H]1O
InChIKey: AHPUQKGGHKGABH-PPEMGUMOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 269.26, ALogP -2.75, HBA 6, HBD 5, PSA 128.28, QED 0.35
Compound (SMILES): CCC(CC)CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IKTDJUXXBREHIR-AARXTDBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.43, ALogP 0.23, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): COCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZJHNDQUUWCFZHG-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 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.3, ALogP -1.83, HBA 10, HBD 4, PSA 148.77, QED 0.51
Compound (SMILES): Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SRWUHMQKNPGXOP-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CC(C)Oc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZOIRPYWRWZORFZ-PUXKXDTASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 325.33, ALogP -1.19, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): COc1cccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: YCDNJIDZVJCANU-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCCCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXOBGRYXRGZAJU-XAUNWSGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.5, ALogP 1.15, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): Nc1nc(CO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PRAHHBLHGOSNEG-DXNVRMHDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 297.27, ALogP -2.49, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): Clc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: ILEPDNSLDAJTII-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 268.75, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Brc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: LHMVBZUXJAMAAP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.2, ALogP 4.36, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): COc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AZQFSYIIRUWICT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.33, ALogP 3.61, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIKey: MZMUAOKANBWLRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 271.28, ALogP 2.09, HBA 6, HBD 0, PSA 77.14, QED 0.8
Compound (SMILES): COC(=O)c1cncn1Cc1ccc(C#N)cc1
InChIKey: MXKKRKBZTNRWJQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.25, ALogP 1.59, HBA 5, HBD 0, PSA 67.91, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2Br)cc1
InChIKey: MHDGKGCOBILXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 262.11, ALogP 2.57, HBA 3, HBD 0, PSA 41.61, QED 0.83
Compound (SMILES): N#Cc1ccc(Cn2cncc2C=O)cc1
InChIKey: AMUOEEKBBOOOCV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 211.22, ALogP 1.62, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: DLXQMELVHFKJOP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.64, ALogP 5.49, HBA 7, HBD 3, PSA 109.9, QED 0.18
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)OCC(Oc3cccc4sc(C(=N)N)cc34)c3ccccc3)cc2)CC1
InChIKey: BNADKFGPICFCAD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.69, ALogP 5.3, HBA 7, HBD 3, PSA 103.91, QED 0.2
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN)c3ccccc3)cccc2s1
InChIKey: FAKOUAJYWRNFEF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.56, ALogP 5.01, HBA 6, HBD 4, PSA 123.45, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: BXQVVQVILWVISG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 500.48, ALogP 4.63, HBA 6, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: ZBKGVYYUEQPQPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 pre-incubated for 5 mins before anandamide acid substrate addition by peroxidase activity detection based oxygen electrode assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(-c4ccccc4)c3)coc2n1
InChIKey: HKQLLSDRBFXVOP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3Oc3ccccc3)coc2n1
InChIKey: HFRGDDSRNLEAMN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(Oc4ccccc4)c3)coc2n1
InChIKey: WYMZGIDITHNVHP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cncc2CO)cc1
InChIKey: ACFSBQWDVYWNRT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 213.24, ALogP 1.3, HBA 4, HBD 1, PSA 61.84, QED 0.84
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccncc2)cc1
InChIKey: JQIVWNYGSDPIRG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2F)cc1
InChIKey: HPGUXAXJZVHMRJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cncn1Cc1ccc(C#N)cc1
InChIKey: PMVNVHAWQMXUIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2cccc(F)c2)cc1
InChIKey: XBUPVQPMTRYFDV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: PLRIEAPRLTXNAI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccc(F)cc2)cc1
InChIKey: KZBKCANQPHILBI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ANMPAJKPHPHBMW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.59, ALogP 5.27, HBA 6, HBD 4, PSA 109.46, QED 0.2
Compound (SMILES): CC(C)CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: QGLTXLFHFVMPJH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 516.67, ALogP 6.3, HBA 6, HBD 4, PSA 109.46, QED 0.14
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IRTLDLFAEDDTRD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 488.61, ALogP 5.62, HBA 6, HBD 3, PSA 100.67, QED 0.21
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1
InChIKey: XJUKHMPGPODLSN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.67, ALogP 4.96, HBA 7, HBD 4, PSA 112.7, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(F)cnn1C
InChIKey: IQZBUIXIRRPSOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.34, ALogP 4.16, HBA 4, HBD 2, PSA 68.18, QED 0.72
Compound (SMILES): Cc1c(Sc2cccc3c2CCCC3)[nH]c2nc(N)nc(N)c12
InChIKey: FBIMYMYEDOXUHT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1ccc(-c2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: DWILASUQXSLXIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DWLPZUABYQBJIQ-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2113.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-PXLJZGITSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): COc1cc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)ccc1O
InChIKey: AUFLGMDRYAZLDI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3F)c3ccccc3)cccc2s1
InChIKey: NTUOVTZYWIFOND-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3c(F)cccc3F)c3ccccc3)cccc2s1
InChIKey: TXSJYFVZTQULMK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): Cc1noc(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: WVTBQBGYKOVDJN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.52, ALogP 5.16, HBA 7, HBD 3, PSA 123.46, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: GUFLDWJZHZVTCO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.54, ALogP 4.6, HBA 7, HBD 3, PSA 115.25, QED 0.28
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)C(=O)Cc1ccc(O)cc1
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 180.16, ALogP 0.59, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-IRCAEPKSSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-IYFLQEEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
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(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BVPIPAYXZVWFPE-MUMSYGBNSA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Ability to inhibit the rat muscle adenylate kinase lII in competition with the AMP varied
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 976.49, ALogP -1.22, HBA 28, HBD 11, PSA 480.5, QED 0.04
Compound (SMILES): NCCCNCCCCCC(CCN)SC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYEWZPHRHXRMCW-RXHHNXKZSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of spermidine synthase activity was evaluated
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 482.66, ALogP -0.02, HBA 12, HBD 6, PSA 183.38, QED 0.19
Compound (SMILES): C[C@]1(O)C(n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O
InChIKey: CKNNSJGYKWRNEN-CECVVVHYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.72, ALogP -0.94, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-TXDDJGQJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
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: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 357.37, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.53