lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-type opioid receptor in ICR mouse vas deferens assessed as potentiation of electrically stimulated contractions after 3 mins post dose
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VSCGUBNFPMURGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: RPCXHHPLDXSEJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PKFRXUCKLQZSPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 415.46, ALogP 3.72, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SVDLLGYVNRRWDR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 2.7-6.6
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 2.7-7.8
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIRGCYOTBHQCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 116-134
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXSUORPDPIUXJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 387.4, ALogP 2.94, HBA 8, HBD 1, PSA 103.14, QED 0.5
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ITAQPDVKHQKIHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 433.39, ALogP 3.31, HBA 10, HBD 2, PSA 158.31, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 2.0-4.3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPQHOKINAATLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 484.44, ALogP 5.2, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWIKZGGTUBVHBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.44, ALogP 4.32, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BMCOYZDNAMZDPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQNTYJRUQFVQDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 467.29, ALogP 4.16, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UVJDRLQYFHNJIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.28, ALogP 4.7, HBA 8, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VWSPWOIXVVRAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JZZSDHBUYACBNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 31-50
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.46, ALogP 2.64, HBA 10, HBD 3, PSA 169.54, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FVFSYIHQKDNCSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.4, ALogP 3.13, HBA 10, HBD 2, PSA 133.63, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: WSCRVCJAJAXULJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WYANCIQWFFQARP-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of SH2 domain of GRB2 in human MDA-MB-231 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FCRUKTDNWPIBOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.45, ALogP 3.91, HBA 10, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 4.4-15.2
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 115-143
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value ranges from 1.3-4.6
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 5.5-10.9
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MBCAQKYUCSIGAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 22-41
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.48, ALogP 3.03, HBA 10, HBD 3, PSA 169.54, QED 0.31
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: APLSVTYFWKNRKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 456.39, ALogP 4.42, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XLPDJMHOTMAAOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.38, ALogP 3.54, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCXPLFCLERZTBF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 419.36, ALogP 2.82, HBA 10, HBD 2, PSA 158.31, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: WROAGIKDBNSCJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: RXXQRMSOXJMVBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQMTELMKXLVHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OWMCDZATZMOWJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.45, ALogP 4.1, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 2.68, HBA 2, HBD 3, PSA 36.09, QED 0.58
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YSKVVKBTAXRUQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MHDGNCOMJIVSOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 442.36, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUAXAEHITYFYHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.45, ALogP 4.18, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: NARZOZMHJMTCGC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RPJWXCWBXBWFCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 420.41, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: MWPIAGIXDKLYME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.37, ALogP 2.64, HBA 10, HBD 2, PSA 133.63, QED 0.46
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIXNFXNDHJWAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 470.42, ALogP 4.81, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BZTRALWFDUDZBD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 481.31, ALogP 4.55, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VSCGUBNFPMURGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: RPCXHHPLDXSEJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PKFRXUCKLQZSPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.46, ALogP 3.72, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SVDLLGYVNRRWDR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIRGCYOTBHQCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.46-0.70
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXSUORPDPIUXJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.4, ALogP 2.94, HBA 8, HBD 1, PSA 103.14, QED 0.5
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ITAQPDVKHQKIHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.39, ALogP 3.31, HBA 10, HBD 2, PSA 158.31, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPQHOKINAATLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.44, ALogP 5.2, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWIKZGGTUBVHBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 434.44, ALogP 4.32, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BMCOYZDNAMZDPR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQNTYJRUQFVQDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.29, ALogP 4.16, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UVJDRLQYFHNJIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.28, ALogP 4.7, HBA 8, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VWSPWOIXVVRAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in HEK293 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: WSCRVCJAJAXULJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WYANCIQWFFQARP-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of SH2 domain of GRB2 in human MDA-MB-453 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.23-0.36
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: APLSVTYFWKNRKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.39, ALogP 4.42, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XLPDJMHOTMAAOH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 406.38, ALogP 3.54, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCXPLFCLERZTBF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 419.36, ALogP 2.82, HBA 10, HBD 2, PSA 158.31, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.36, ALogP 2.68, HBA 2, HBD 3, PSA 36.09, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MHDGNCOMJIVSOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.36, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: NARZOZMHJMTCGC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49