lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
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: Binding affinity towards adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding 
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 116.76, QED 0.6
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 422.45, ALogP -0.13, HBA 9, HBD 4, PSA 148.41, QED 0.43
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 429.48, ALogP -1, HBA 10, HBD 4, PSA 151.65, QED 0.45
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 7160 nM (pChEMBL 5.139999866485596)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.52, ALogP -1.44, HBA 11, HBD 4, PSA 151.65, QED 0.41
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.48, ALogP -0.42, HBA 10, HBD 5, PSA 185.71, QED 0.29
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: APTKSGDBXBZUEM-BSPZJRRFSA-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 = 13700 nM (pChEMBL 4.860000133514404)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 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 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 = 20000 nM (pChEMBL 4.699999809265137)
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), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.51, ALogP -1.15, HBA 11, HBD 6, PSA 183.38, QED 0.25
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 Adenosine A1 receptor from rat brain membranes using [3H]CCPA
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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 Adenosine A1 receptor from rat brain membranes using [3H]CCPA
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
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 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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 362.43, ALogP 1.18, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VHDVIVCGVBABKA-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
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 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 = 4810 nM (pChEMBL 5.320000171661377)
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)NCC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: ZOVISKJCTXUXIV-FRLFKWGPSA-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 = 602 nM (pChEMBL 6.21999979019165)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JHIMHVBCQIZHLQ-VTRSQVMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 351.41, ALogP 0.14, HBA 9, HBD 4, PSA 139.54, QED 0.52
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 514.46, ALogP -0.45, HBA 15, HBD 5, PSA 228.51, QED 0.11
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.35
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 485.5, ALogP 1.01, HBA 10, HBD 5, PSA 172.75, QED 0.31
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 626.67, ALogP 2.67, HBA 15, HBD 5, PSA 228.51, QED 0.06
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OVWITDYOKXEQLX-WLEDDMDJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 395.42, ALogP 0.27, HBA 9, HBD 4, PSA 125.55, QED 0.46
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O
InChIKey: XOWSUZTZJZESHK-FIALEDGQSA-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.46, ALogP -0.18, HBA 10, HBD 3, PSA 131.74, QED 0.47
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 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 = 6030 nM (pChEMBL 5.21999979019165)
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 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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 444.44, ALogP -0.54, HBA 11, HBD 3, PSA 148.81, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDYMCRRFCMRFKB-CDJKEZFESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
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 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 = 15300 nM (pChEMBL 4.820000171661377)
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 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.51, ALogP 0.94, HBA 10, HBD 3, PSA 114.67, QED 0.55
Compound (SMILES): Clc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: ILEPDNSLDAJTII-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 211.22, ALogP 1.62, HBA 4, HBD 0, PSA 58.68, QED 0.72
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 = 18197.01 nM (pChEMBL 4.739999771118164)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 pre-incubated for 5 mins before arachidonic acid substrate addition in presence of DMSO by peroxidase activity detection based oxygen electrode assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 by spin-down assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(Oc4ccccc4)c3)coc2n1
InChIKey: WYMZGIDITHNVHP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1c(Sc2cccc3c2CCCC3)[nH]c2nc(N)nc(N)c12
InChIKey: FBIMYMYEDOXUHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
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: Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 2, PSA 61.8, QED 0.69
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 epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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 = 66000 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PP5 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
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 = 70 nM (pChEMBL 7.159999847412109)
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), Homo sapiens
UniProt: P19623
Assay: Inhibition of spermine synthase activity in rat ventral prostate was evaluated at 100 uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 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 = 1330 nM (pChEMBL 5.880000114440918)
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: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
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), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 116.76, QED 0.6
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 3570 nM (pChEMBL 5.449999809265137)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.45, ALogP -0.13, HBA 9, HBD 4, PSA 148.41, QED 0.43
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 6420 nM (pChEMBL 5.190000057220459)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.48, ALogP -1, HBA 10, HBD 4, PSA 151.65, QED 0.45
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
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#Cc4cccs4)nc32)[C@H](O)[C@@H]1O
InChIKey: VKKBMFFFMITCPD-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against A2a adenosine receptor from rat aorta.
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 > 10 nM (pChEMBL 8)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
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: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.47, ALogP 0.15, HBA 9, HBD 4, PSA 148.41, QED 0.41