lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N(O)CCCP(=O)(O)O)C(F)(F)F
InChIKey: XSFPIPPKOYPIQE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.1, ALogP 0.33, HBA 3, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): O=C(C1CC1)N(O)CCCP(=O)(O)O
InChIKey: BJJMRCFFXISBLO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 223.16, ALogP 0.18, HBA 3, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1C(=O)N(O)CCCP(=O)(O)O
InChIKey: OJUNQNHHHRDITR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.23, ALogP 0.87, HBA 5, HBD 3, PSA 124.37, QED 0.31
Compound (SMILES): CC(=O)N(O)CCC(C)P(=O)(O)O
InChIKey: DKQIVUFJEDPLFP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 211.15, ALogP 0.18, HBA 3, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): NCCC(=O)N(O)CCCP(=O)(O)O
InChIKey: NPRVVDXQQZESLR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.17, ALogP -0.88, HBA 4, HBD 4, PSA 124.09, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)N(O)C1CCC(P(=O)(O)O)C1
InChIKey: JYDYIVNHQSXVJE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.2, ALogP -0.13, HBA 5, HBD 3, PSA 124.37, QED 0.22
Compound (SMILES): CCC(C(=O)NCC(=O)N(O)CCCP(=O)(O)O)c1ccccc1
InChIKey: JADIYOQEKLLKLN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.33, ALogP 1.08, HBA 4, HBD 4, PSA 127.17, QED 0.3
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCC(=O)N(O)CCCP(=O)(O)O
InChIKey: WPUOWEOYBGYCKS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 397.37, ALogP 1.39, HBA 4, HBD 5, PSA 142.96, QED 0.23
Compound (SMILES): O=C(c1cccc2ccccc12)N(O)CCCP(=O)(O)O
InChIKey: GQEOAWGCRFYWAA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.26, ALogP 2.24, HBA 3, HBD 3, PSA 98.07, QED 0.45
Compound (SMILES): CCC(CCN(O)C(C)=O)P(=O)(O)O
InChIKey: VRKRIEKURSYLLU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 225.18, ALogP 0.57, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): CCCC(CCN(O)C(C)=O)P(=O)(O)O
InChIKey: JTGWCTDCLRMUIK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 239.21, ALogP 0.96, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): O=C(c1ccccc1O)N(O)C1CCC(P(=O)(O)O)C1
InChIKey: UXFMOUPFPRJEQG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.24, ALogP 1.32, HBA 4, HBD 4, PSA 118.3, QED 0.38
Compound (SMILES): CC(C)CC(=O)N(O)CCCP(=O)(O)O
InChIKey: BHWAEDFCZWJJJK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 239.21, ALogP 0.82, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): O=C(C(Cl)Cl)N(O)CCCP(=O)(O)O
InChIKey: KMYGXVTWNPXOEZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 266.02, ALogP 0.58, HBA 3, HBD 3, PSA 98.07, QED 0.29
Compound (SMILES): O=C(c1ccccc1O)N(O)CCCP(=O)(O)O
InChIKey: OQQWYIHQDYABED-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 275.2, ALogP 0.79, HBA 4, HBD 4, PSA 118.3, QED 0.36
Compound (SMILES): O=C(CCc1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: CUCPAPGJCRUQKA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.25, ALogP 1.4, HBA 3, HBD 3, PSA 98.07, QED 0.4
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)CP(=O)(O)O
InChIKey: GSTJPVSZSQVHTK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 273.23, ALogP 0.87, HBA 3, HBD 3, PSA 98.07, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: IIWMVQGECOWGCK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 259.2, ALogP 1.09, HBA 3, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CCCCCCCC(=O)N(O)CCCP(=O)(O)O
InChIKey: GWBDABZSDWGHSK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.29, ALogP 2.13, HBA 3, HBD 3, PSA 98.07, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)N(O)CCCP(=O)(O)O
InChIKey: NEZISRPYGWZJCI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.21, ALogP 0.82, HBA 3, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): NCCCCCC(=O)N(O)CCCP(=O)(O)O
InChIKey: YYFYPUPXEGUFAO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 268.25, ALogP 0.29, HBA 4, HBD 4, PSA 124.09, QED 0.21
Compound (SMILES): CC(=O)N(O)C1CCC(P(=O)(O)O)C1
InChIKey: BVFGMYZIZBWGSZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 223.16, ALogP 0.32, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): CC(O)CC(=O)N(O)CCCP(=O)(O)O
InChIKey: NTJDPELMNXDYPL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.18, ALogP -0.46, HBA 4, HBD 4, PSA 118.3, QED 0.28
Compound (SMILES): CC(=O)N(O)C/C=C/P(=O)(O)O
InChIKey: LJCWFOKLHHHANO-DUXPYHPUSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 195.11, ALogP -0.08, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N(O)CCCP(=O)(O)O
InChIKey: GPQHBCCFQBXMAZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.3, ALogP 2.75, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)NCC(=O)N(O)CCCP(=O)(O)O)cc1OC
InChIKey: ZBZVXYVGRZDLSD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.33, ALogP 0.15, HBA 6, HBD 4, PSA 145.63, QED 0.25
Compound (SMILES): O=C(NCC(=O)N(O)CCCP(=O)(O)O)c1ccc(OC(F)(F)F)cc1
InChIKey: BSNRVHMVFQEWLQ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.25, ALogP 1.1, HBA 5, HBD 4, PSA 136.4, QED 0.29
Compound (SMILES): CC(=O)N(O)CC(C)CP(=O)(O)O
InChIKey: IHWCDDPJHBMTAV-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 211.15, ALogP 0.04, HBA 3, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): CCCC(CCN(O)C=O)P(=O)(O)O
InChIKey: PTRYLLOUYRUORZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 225.18, ALogP 0.57, HBA 3, HBD 3, PSA 98.07, QED 0.25
Compound (SMILES): CC(C)C(CCN(O)C=O)P(=O)(O)O
InChIKey: DFKLUTJHAPCQBM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 225.18, ALogP 0.43, HBA 3, HBD 3, PSA 98.07, QED 0.26
Compound (SMILES): NCCCC(=O)N(O)CCCP(=O)(O)O
InChIKey: JBKGBLSHWCULKK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 240.2, ALogP -0.49, HBA 4, HBD 4, PSA 124.09, QED 0.27
Compound (SMILES): CN(C(=O)c1ccccc1SCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C(=O)O)C(=O)Nc1ccccc1SCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1
InChIKey: GUCPTRJTGNVVHA-SCAVLVJOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Dissociation constant for platelet glycoprotein alphaIIb-beta3 integrin from human platelets
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1012.27
Compound (SMILES): CCCn1c(=O)c2nc(C3CC(C)(C)N([O])C(C)(C)C3)[nH]c2n(CCC)c1=O
InChIKey: ZKGPDIPRRXVHRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to adenosine A1 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.51, ALogP 2.79, HBA 6, HBD 1, PSA 95.82, QED 0.85
Compound (SMILES): CCCC1C(=O)Nc2nc(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)[nH]c2C1=O
InChIKey: GPEFJUIYWKPKIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to adenosine A1 receptor
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.59, ALogP 3.49, HBA 6, HBD 3, PSA 136.32, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C3=CC(C)(C)N([O])C3(C)C)[nH]c2n(CCC)c1=O
InChIKey: GYMKCPNKUNQKQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to adenosine A1 receptor
Measurement: Ki = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.46, ALogP 2.31, HBA 6, HBD 1, PSA 95.82, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC2=CC(C)(C)N([O])C2(C)C)c1=O
InChIKey: ROQCRPVUAOXGQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to adenosine A1 receptor
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 414.53, ALogP 3.1, HBA 6, HBD 1, PSA 95.82, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
InChIKey: AEPVZNANVLFOQO-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.49, ALogP 3.61, HBA 3, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
InChIKey: JEYKBVBGFCMXAB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
InChIKey: HJRBYTHOWGFPSH-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIKey: ZVQLQRWNPNZTMX-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIKey: YWZXVSGZOKGKHU-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.52, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YUOITHDJQWZYHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XHCMMJPZXZJLCC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.49, ALogP 4.5, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIKey: DFFMMBXYEZXXOU-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: RIODAMKKYXEOCC-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.55, ALogP 4.76, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc12
InChIKey: LMRKUSRHDIWEGP-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.38, ALogP 4.91, HBA 3, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1cccc(Cl)c1
InChIKey: XPVDVXZPPBMZSV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(F)cc1
InChIKey: GVIWHMYQGQFKBU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.45, ALogP 3.4, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Br)cc1
InChIKey: MCMCQTRQPVYKPN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.36, ALogP 4.03, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(F)cc1F
InChIKey: HVHSZVFAMQRUIS-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.44, ALogP 3.54, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
InChIKey: AEPVZNANVLFOQO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.49, ALogP 3.61, HBA 3, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
InChIKey: JEYKBVBGFCMXAB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
InChIKey: HJRBYTHOWGFPSH-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIKey: ZVQLQRWNPNZTMX-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)cc1
InChIKey: YWZXVSGZOKGKHU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.52, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YUOITHDJQWZYHP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XHCMMJPZXZJLCC-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.49, ALogP 4.5, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)cc1
InChIKey: DFFMMBXYEZXXOU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: RIODAMKKYXEOCC-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.55, ALogP 4.76, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc12
InChIKey: LMRKUSRHDIWEGP-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.38, ALogP 4.91, HBA 3, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1cccc(Cl)c1
InChIKey: XPVDVXZPPBMZSV-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(Br)cc1
InChIKey: MCMCQTRQPVYKPN-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.36, ALogP 4.03, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(F)cc1F
InChIKey: HVHSZVFAMQRUIS-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.44, ALogP 3.54, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: WNQAJNNTYHSICO-AGIUHOORSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 1.48, HBA 5, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: WNQAJNNTYHSICO-UPJWGTAASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of poricne POP in cell lysates incubated for 60 mins using Z-Gly-Pro-AMC as a substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.37, ALogP 1.48, HBA 5, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-KDYSTLNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccc1
InChIKey: KPSCTAUZOJQHBV-NZQKXSOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.55, ALogP 5.26, HBA 5, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WHGLFZPJAYDODK-WMZHIEFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
InChIKey: OTKZOEOQKWTXMD-GHTZIAJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C
InChIKey: RZEKPECTALABSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1
InChIKey: QVNYQMPOJPXEFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 3.98, HBA 7, HBD 0, PSA 59.98, QED 0.42
Compound (SMILES): CC(C)CCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FFVMJGITPVUYTE-FJFSNTMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): COc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RYEOFHXGYIYOHY-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTPNBFQUPAFCEG-AARXTDBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HKNNVPKNIFQWDY-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.46, ALogP -0.74, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): Nc1nc(CCO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DIOOQXWHGZNVIN-BIOSCVOMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.3, ALogP -2.45, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): CCCCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMRUHHFLIMYEAF-FJFSNTMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.41, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): CCNC(=O)[C@@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: QRRCPELOVIBHAK-IJIRQLBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 584.58, ALogP -0.18, HBA 13, HBD 6, PSA 235.47, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)[n+]([O-])cnc32)[C@H](O)[C@@H]1O
InChIKey: MFQAUZUXORVPSD-QQIVLSGASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.3, ALogP -2.6, HBA 9, HBD 4, PSA 162.46, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HZKYELRMGIQCAE-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.39, ALogP 0.82, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CLVKBQNLNDAZMH-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.84, ALogP 0.46, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: YFXFAXXXFDPKSO-ZFXQYPKYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 369.38, ALogP -0.03, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): NC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: VTBRDAVDKUPNCF-GOEFNTQGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 660.47, ALogP -1.65, HBA 16, HBD 8, PSA 305.15, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(/C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: GEDBIZYYBQEOSL-QATBGLJHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 713.57, ALogP 2.05, HBA 16, HBD 6, PSA 268.13, QED 0.06
Compound (SMILES): O=C1CCN(C2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1
InChIKey: CKDZRXBDXPNQDD-BYBOBHAWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Cytidine Deaminase Inhibition in human liver
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.25, ALogP -2.59, HBA 6, HBD 4, PSA 119.33, QED 0.43
Compound (SMILES): O=C1NCCCCCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JYLVPTMIAAMLNO-PBVVMKELSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Binding affinity against cytidine deaminase of human liver
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 260.29, ALogP -1.38, HBA 5, HBD 4, PSA 102.26, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(F)F)[C@@H](O)[C@H]1O
InChIKey: YQLJSFYLQCBEKY-TXDDJGQJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Competitive inhibitory activity against rat liver S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.23, ALogP -0.71, HBA 8, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAOXIBYWCZHOAC-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.29, ALogP 0.57, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): NC1=Nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)C2=N[C@H](c3ccccc3)CN12
InChIKey: YTSHUMZTRRUIOZ-DOTVBFPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding against Human Adenosine A1 receptor
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.4, ALogP -0.74, HBA 10, HBD 4, PSA 141.72, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ILBCDRCMAKDQGR-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GSAPQWYTYADBOD-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): Nc1nc(O)c2cc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: OYUXOLDYARBLBK-KPJLVZTBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Thermodynamic dissociation constant (KD) was measured upon binding to GAR TFase in mice
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 782.68, ALogP -1.1, HBA 15, HBD 10, PSA 341.59, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UWISFKOCNMHOGN-YSPQCQSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 574.62, ALogP 0.4, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC56CC7CC(CC(C7)C5)C6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUMPAQRQUCOGHW-UVJUEXBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 640.72, ALogP 1.47, HBA 11, HBD 6, PSA 209.69, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DONIJSNWGHAIHE-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 631.5, ALogP 0.69, HBA 11, HBD 5, PSA 200.9, QED 0.19
Compound (SMILES): B[PH](O)(OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: VSKXDHLMCXTMHQ-VTHZCTBJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.02
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OOHIOTPBUUPYRI-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.59, ALogP -0.75, HBA 12, HBD 5, PSA 210.13, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FNEKIXGYOZPREV-UZNLOIBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 612.63, ALogP 1.03, HBA 12, HBD 6, PSA 218.92, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVISRGLHFQGQFH-YSPQCQSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 574.62, ALogP 0.45, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCCCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XVWBGEPJQXMTFC-YSPQCQSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.64, ALogP 0.69, HBA 11, HBD 6, PSA 209.69, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LAJROYQOKUALFD-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.56, ALogP -0.48, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NNAFGTHUVTVGBZ-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 0.26, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWOFCLDTHQQLNI-UZNLOIBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 596.63, ALogP 0.7, HBA 11, HBD 6, PSA 209.69, QED 0.16
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: UXZTXTGBYVLFLC-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.59, ALogP 0.03, HBA 11, HBD 5, PSA 200.9, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GMZSVEGPESZJKL-YSPQCQSRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 583.59, ALogP 0.42, HBA 12, HBD 6, PSA 222.58, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGSYKWLOYSOBQK-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 588.65, ALogP 0.84, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: SDQKYEZFWVBNCI-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 548.58, ALogP -0.09, HBA 11, HBD 6, PSA 209.69, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NMRKWFWLSWYRCH-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 0.3, HBA 11, HBD 6, PSA 209.69, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OBANGDGIURMRFI-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.56, ALogP -0.52, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CC=CC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEMSZLYGSLKYJV-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.58, ALogP -0.21, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XSBIOWQBSLLZLW-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 586.63, ALogP 0.59, HBA 11, HBD 5, PSA 200.9, QED 0.2
Compound (SMILES): B[PH](O)(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: LCMZZOLYZBFHDK-LZGMGDPASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 539.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHYJLPTZAVFTQO-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.59, ALogP 0.01, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: YMMCGFOMYASSRW-PHTWQSKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 590.66, ALogP 1.04, HBA 11, HBD 5, PSA 200.9, QED 0.21
Compound (SMILES): C[C@@]1(O)[C@@H](CO)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIKey: BSUJYKOQGOFUAN-HVDRINOTSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: QLSCMEHEXBNFGR-FBEAYKSBSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1331.52
Compound (SMILES): C[C@@H](NC(=O)CCNC(=O)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: QDXYEHKCQQMPGT-LSDLINHMSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1431.6