lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: WPAAHPAVDCXGMG-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)C3)c2cc1OC
InChIKey: NTEXFXNCMHODER-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC)C3)c2cc1OC
InChIKey: APOQAWXVAQVYAS-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.31, HBA 7, HBD 0, PSA 65.94, QED 0.65
Compound (SMILES): c1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIKey: PKIQAUQLUIESRI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase activity after 30 mins by fluorescence analysis
Measurement: IC50 > 32700 nM (pChEMBL 4.485000133514404)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: WAPSTKVXYVONHV-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(F)(F)F)C3)c2cc1OC
InChIKey: JRTNNOOVINPMKT-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 419.4, ALogP 4.32, HBA 6, HBD 0, PSA 56.71, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C)C3)c2cc1OC
InChIKey: MUHUODHRRSHCNV-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 365.43, ALogP 3.61, HBA 6, HBD 0, PSA 56.71, QED 0.69
Compound (SMILES): CCN(CC)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: FKAZCMZNFIHEMS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.36, ALogP 3.38, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: RGOMEOHDDSNIEF-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COCCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SOVYQYJLVBXCSV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 323.36, ALogP 2.99, HBA 7, HBD 1, PSA 77.48, QED 0.55
Compound (SMILES): COCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: BPYGGXBTIMDSGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.33, ALogP 2.6, HBA 7, HBD 1, PSA 77.48, QED 0.57
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: GAYTZMWKLZIXTB-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): OCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SYCKILUDHPJMRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.3, ALogP 1.94, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): CC(O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: ADFYNOLTDCSOFK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.33, ALogP 2.33, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: SOIJNPBARRJPSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.4, ALogP 4.19, HBA 6, HBD 1, PSA 68.25, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: DNLCCAYVZKRIEN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3F)c2cc1OC
InChIKey: XIRQUSOSPFDYMI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: XAABXQUDOMMZLT-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 516.64, ALogP 5.46, HBA 5, HBD 3, PSA 104.73, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: JHVTWDAEILLVIX-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: UXUQNAMYHLRRLY-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 440.54, ALogP 3.79, HBA 5, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: BKOVMQQMYVHKLB-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: RGRMJFXCHLLHAS-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.48, ALogP 5.56, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): COc1ccc2cc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)ccc2c1
InChIKey: MQPLDEMSGYODSF-HXUWFJFHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5nc(C)ccc5c4)C3)c2cc1OC
InChIKey: ZVHAIWYVZBCKIO-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.48, ALogP 4.16, HBA 7, HBD 0, PSA 69.6, QED 0.48
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccn4)C3)c2cc1OC
InChIKey: CEPHQHUNHIGGLV-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(C)C)C3)c2cc1OC
InChIKey: XZXHAZRYGADTJG-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.49, ALogP 4.43, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5c(c4)CCC5)C3)c2cc1OC
InChIKey: VSCSTNZWXBTXLI-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.47, ALogP 3.79, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4Cl)C3)c2cc1OC
InChIKey: IDUQTNNDVLFGOC-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor of rat brain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5cccnc5c4)C3)c2cc1OC
InChIKey: KFGXEXAVKVJZCX-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ncccc5c4)C3)c2cc1OC
InChIKey: RLWDDGNDSFIKAI-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
InChIKey: UPTQSRGSSJRBKJ-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc5ccccc45)C3)c2cc1OC
InChIKey: PLHMFMNGOAPGBB-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPIKXQYCIFKGEK-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 379.49, ALogP 1.55, HBA 9, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FCUJYBBHOFEHCA-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.43, ALogP 4.06, HBA 4, HBD 0, PSA 48.52, QED 0.55
Compound (SMILES): CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FRJOZUDMOYFJRJ-YZSQISJMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 429.46, ALogP 4.45, HBA 4, HBD 0, PSA 48.52, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccncc4)C3)c2cc1OC
InChIKey: IWUVRKQUYQTUCZ-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCC1
InChIKey: IDRVMUAIPDDUSW-YZSQISJMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 411.44, ALogP 4.82, HBA 3, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCCC1
InChIKey: DLOHHCRJVKFJLJ-OVVQPSECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.47, ALogP 5.21, HBA 3, HBD 0, PSA 39.29, QED 0.62
Compound (SMILES): Cn1sc(NC(=O)c2ccccc2)nc1=O
InChIKey: SSBKUYCZYQBQFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.27, ALogP 1.09, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): O=C(Nc1nc(=O)[nH]s1)c1ccccc1
InChIKey: KDLAEQAKUHJGTN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.24, ALogP 1.08, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZWQKXURQJBBDV-MHZLTWQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.61, ALogP 5.07, HBA 5, HBD 3, PSA 104.73, QED 0.13
Compound (SMILES): c1coc(CNc2nc3ccccc3n3nc(-c4ccco4)nc23)c1
InChIKey: OZJYVUMBRBPLLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 331.34, ALogP 3.74, HBA 7, HBD 1, PSA 81.39, QED 0.54
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(Br)c3)c(I)c2)N1
InChIKey: LGLKAFDDFXJFCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 628.99, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)N1
InChIKey: DEVXXWJEVQSWHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 675.99, ALogP 3.75, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YYYWQSQFBVNAPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.35, ALogP 3.25, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: MTFGWQIUGWXBJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.35, ALogP 3.3, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1
InChIKey: BELGBOVKLYZFPP-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.87, ALogP 4.95, HBA 3, HBD 0, PSA 39.29, QED 0.7
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1OC
InChIKey: LAMKUIMKGNOGQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.32, ALogP 2.91, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: XBLJZKGUMJUESI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 256.35, ALogP 3.46, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: GAWWNBHCOINKBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.38, ALogP 3.81, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIKey: PABOWKPYVAFTRN-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): CCCCC(=O)c1nc2ncccc2o1
InChIKey: FBFLUTUPSIYUIG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 2.6, HBA 4, HBD 0, PSA 55.99, QED 0.72
Compound (SMILES): O=C(CCCc1ccccc1)c1nc2ncccc2o1
InChIKey: CHYHNCYJTJFWNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: HTWHWGPGIJSJQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 246.31, ALogP 3.77, HBA 4, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XUWBDQAPIZBSRY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 302.42, ALogP 5.33, HBA 4, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): NCCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: KKXQJJPXDYSZAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta using 3 weeks old stock solution of compound
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.4, ALogP 2.56, HBA 4, HBD 2, PSA 77.12, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(S(N)(=O)=O)ccc2o1
InChIKey: WYMQUJDMERVVKY-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.71, ALogP 2.31, HBA 8, HBD 4, PSA 173.49, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: UYNKWYCAWNTQDV-BDYUSTAISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.74, ALogP 4.96, HBA 6, HBD 3, PSA 113.33, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIKey: FZMKKCQHDROFNI-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.36, ALogP 1.3, HBA 6, HBD 3, PSA 138.35, QED 0.76
Compound (SMILES): NNC(N)=S
InChIKey: BRWIZMBXBAOCCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 91.14, ALogP -1.31, HBA 2, HBD 3, PSA 64.07, QED 0.2
Compound (SMILES): Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1
InChIKey: CRLQFKMWDMUITC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 334.42, ALogP 5.04, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: GDMSYEKYXAWLNM-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.63, ALogP 3.66, HBA 6, HBD 3, PSA 113.33, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: NLXIOLKMPAPISS-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 524.57, ALogP 4.1, HBA 9, HBD 2, PSA 153.63, QED 0.23
Compound (SMILES): NC(=O)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: SFECPFRNSUQPBG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 1.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1
InChIKey: AIBJZSMLYKTKIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.39, ALogP 4.69, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: KDFFVZAWFLBDPT-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.4, ALogP 4, HBA 7, HBD 1, PSA 107.46, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: VJKUHFCRWLXJJW-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 3.45, HBA 7, HBD 1, PSA 107.46, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CSOOXDXAJXMTRR-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.Cl
InChIKey: VYXSBFYARXAAKO-WTKGSRSZSA-N
Target: Multidrug resistance protein MdtK (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P37340
Assay: Binding affinity to Escherichia coli K-12 multidrug efflux protein YdhE expressed in Escherichia coli AG100AX in presence of 0.02% DDM surfactant by fluorescence polarization assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.56, ALogP 6.35, HBA 5, HBD 1, PSA 63.83, QED 0.28
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: JZCIRLJPOBBVMR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.4, ALogP 4.2, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: IKZQDEYILGZICZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 270.38, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1
InChIKey: QMRGFFVBWTXOKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 284.4, ALogP 4.37, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc(Oc2ccccc2Cl)c(CN(C)C)cn1
InChIKey: KRJLGYVCEZYCEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C(C)C
InChIKey: VOSGCNSEIZQWJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.38, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: VFUHTVVDQYOCNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 302.33, ALogP 4.03, HBA 4, HBD 0, PSA 66.89, QED 0.67
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Cl
InChIKey: NVIWIEFWADBWQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 262.74, ALogP 3.56, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: WFOBTVZPUZNUSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1SC
InChIKey: LZPBAUCREIASQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 274.39, ALogP 3.62, HBA 4, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cc1cc(Oc2ccccc2C)c(CN(C)C)cn1
InChIKey: MQNROJMRVKETEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 256.35, ALogP 3.55, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: OIFWQOKDSPDILA-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M184V mutant assessed as ATP-mediated excision of zidovudine-monophosphate terminated DNA/DNA template/primer duplex chain at 100 uM by gel shift mobility assay
Measurement: Kd = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.22, ALogP -0.08, HBA 7, HBD 3, PSA 179.61, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QTDLBZHQZGPXIS-XFDHIDHYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.75, ALogP 2.91, HBA 7, HBD 5, PSA 183.51, QED 0.08
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C
InChIKey: JPMSOQZFFUMLIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 242.32, ALogP 3.21, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: CPTNZMBKHWJIBD-KOEQRZSOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIKey: WNTGYJSOUMFZEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human cloned 5HT2B receptor expressed in HEK293-EBNA cells assessed as myo-[3H]inositol hydrolysis
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 214.65, ALogP 2.5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)c1nc2c(c(-c3ccc(C)cc3)n1)CNCC2
InChIKey: XMULHPMZBLKZQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.42, ALogP 2.94, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: HGZVDXQCKWQIFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 286.38, ALogP 3.64, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): Cc1c(C(=O)/N=c2\cc(C(C)(C)C)n(C)n2CC2CC2)cccc1C(F)(F)F
InChIKey: WMQVQLOKVOAXEW-XIEYBQDHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.45, ALogP 4.6, HBA 3, HBD 0, PSA 39.29, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCNC3=O
InChIKey: YMFJIJWPXNXALF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.32, ALogP 2.03, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccc2ccccc2c1
InChIKey: JHKADHPONGIEOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.47, ALogP 6.43, HBA 5, HBD 1, PSA 71.09, QED 0.23
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: KZUCBEYDRUCBCS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
InChIKey: IPGHATJIKSKXQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GYKIUADIZSYZGZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DBQZASGDXHKXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: JMEQSJIJVWFGMT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: PLXFRDQUOPPVHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ncc[nH]1
InChIKey: PFUVPVAVWLKTQT-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 447.54, ALogP 1.87, HBA 5, HBD 4, PSA 124.34, QED 0.46
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-VVWMKKEXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat sucrase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIKey: TWOKPTYSAQWXIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: SGQWLVLTMUGAHO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(-c2ccccc2)c[nH]1
InChIKey: LKMAEHUMCHTBER-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse vas deferens contraction
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.64, ALogP 3.54, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1
InChIKey: DDWRUPXWANOFLU-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 28.41 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.64, ALogP 3.36, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3)cc1)CC2
InChIKey: MDBYETDBYDWXIF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.51, ALogP 3.95, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: OPEFHOQGDRRMFK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QMBXCQBKMMLGAG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1
InChIKey: WOVWFYGUXKNNEL-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse vas deferens contraction
Measurement: Kd = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 496.61, ALogP 3.63, HBA 4, HBD 4, PSA 111.45, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2s1
InChIKey: AWMRTINMSUQIBM-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse vas deferens contraction
Measurement: Kd = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 514.65, ALogP 3.76, HBA 6, HBD 3, PSA 108.55, QED 0.36
Compound (SMILES): OCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SPYQWYTVWZBEHS-FSDSQADBSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast maltase alpha-glucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: FTVHWJZIFKOGPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.3, ALogP 1.64, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1
InChIKey: JBEVAWMNEBELDV-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse vas deferens contraction
Measurement: Kd = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 498.58, ALogP 3.29, HBA 6, HBD 3, PSA 121.69, QED 0.38
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: AGFACLQFIYFFOI-DBRKOABJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: QMUIAECUXMHILL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.38, ALogP 2.12, HBA 6, HBD 3, PSA 133.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: YKXTXQJFMGBJLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 549.67, ALogP 6.12, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
InChIKey: SYSUVQKHSMDCHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: GBQXIYDOPGLBKE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-BXKVDMCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3