lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1cccc2cc(-c3cc(O)c(O)c(O)c3)c(=O)oc12
InChIKey: HJKYWSHJOUJHRM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.44, ALogP 0.99, HBA 10, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1297.3
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1
InChIKey: FCRZBVJEMPDRTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged SRC (M1 to L536 residues) expressed in baculovirus infected Sf9 cells using src peptide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.72, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12
InChIKey: UMHOHNRDOOBXDJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: JXMPAYPDNCDBDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: LCSJDSADPYDRJY-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: IKMJAJWWCYQNSA-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1c2ccccc2C[C@@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): C[C@@]12CNCCN1C(=O)c1ccccc1C2
InChIKey: XIWUEXDFOXUYOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN2C(=O)c3ccccc3C[C@@H]2C1
InChIKey: QDYRRVYBEFMEOR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 216.28, ALogP 1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIKey: OYBHRGMWPCZYQN-SKDRFNHKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.28, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: MAFYWOPXNIVLKX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: CDLMZKDZYUQZKZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12
InChIKey: ANCCVNZGJCOSCD-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 242.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12
InChIKey: SNGLXIKSHSJVQV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIKey: MRSMCAHWRPSCMM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: SMHSRODEABPMTJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: JXSIQDNOWJXKMJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: YYGBLBKESVVWBU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: HXKWNDDYELCXPF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: UBBZCPBZRDCZAF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: KQELAZSIHMTNEP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 244.34, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1c2ccc(C(F)(F)F)cc2C[C@@H]2CNCCN12
InChIKey: UNIHDWQKCZLGDT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIKey: SEPQVNVDUYDVKG-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: ARGOOWZEEGWQMW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: DUASGPJPDRYCSI-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 5816 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: PIDNBCLTDPVQNH-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: UCSAFIUXBDXOND-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CNCCN12
InChIKey: PLJFUGNGNHCXCL-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: YCDSZCGMPUCYDQ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: HIRAHSKWRNEADM-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 246.31, ALogP 1.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: DXXYZQKYSNINFR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.34, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: VXTVXKNGQJWYSP-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.31, ALogP 1.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: JIMJRRKWNUZDBN-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1C[C@@H]1CNCCN1C2=O
InChIKey: HATSPAUQABBECE-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C)ccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: ZYDTYBMBYADEAB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C1c2ccc3c(c2C[C@@H]2CNCCN12)OCCC3
InChIKey: GXGBTFXHCGUKEQ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 258.32, ALogP 0.98, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIKey: KGYOIHNXJRJXJD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1
InChIKey: SRWFHBGNGFRWNX-SSDVNMTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.48, ALogP 4.95, HBA 7, HBD 2, PSA 87.47, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-ITYLOYPMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIKey: BIGPXXAUSQLTQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): CCN1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIKey: AEFWRPFQSSAUPT-IMRQLAEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.53, ALogP 5.1, HBA 7, HBD 2, PSA 90.71, QED 0.42
Compound (SMILES): O=C(O)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: VQBHQKNPDJBYMG-IWIPYMOSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.52, ALogP 5.27, HBA 7, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): O=C(O)c1ccnc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: SZXGYEVKIZWOAL-QQXSKIMKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.48, ALogP 4.6, HBA 7, HBD 2, PSA 100.36, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)ccn1
InChIKey: KVCRKEXHBSUGBG-ITYLOYPMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1
InChIKey: RDOCWZZBWYKNCK-ZMOGYAJESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.45, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1
InChIKey: WRYUQDYTDHZOQS-SRZZPIQSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated-Bak from Bcl-Xl (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.43, ALogP 5.01, HBA 6, HBD 2, PSA 87.72, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VVEBCFHKQVSMJG-WSDLNYQXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-GRRGFIRHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence-Polarization Binding Assay: The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide.The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-beta Ala-beta Ala-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) Garcia-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. The Kd value of PMDM6-F with the recombinant MDM2 protein was determined from the saturation curve. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 ug/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: WGABQFRWHDCFEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Competition Binding Assay: Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (cat. ES-010-M400UA, Perkin Elmer, Boston, Mass., USA) (5-10 ug of protein/sample) with a single concentration of [3H]DPCPX (1.7 nmol/l) (Perkin Elmer), in the presence of various concentrations (ranging from 10E-5 to 10E-10 M) of cold DPCPX, ST4206 and ST4208 in 96-well filter plates (MultiScreen system, cat #MAFBN0B10, Millipore, Billerica, Mass., USA) for 60 min at 25 C. in a total volume of 200 uL/well of 25 mmol/l Hepes, 5 mmol/L MgCl2, 1 mmol/l CaCl2, 100 mmol/L NaCl, pH 7.4 (all from Sigma-Aldrich). Non-specific binding has been determined in the presence of 250 umol/l of cold DPCPX (8-cyclopentyl-1,3-dipropylxanthine, Sigma-Aldrich). At the end of incubation, bound and free radioligands have been separated by filtering the 96-well filter plates using a Millipore filtration apparatus.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.31, ALogP 0.36, HBA 9, HBD 2, PSA 120.56, QED 0.71
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-SSDOTTSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 1 hr by competitive binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIKey: LXKQSSJIYWOEPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Competition Binding Assay: Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (cat. ES-010-M400UA, Perkin Elmer, Boston, Mass., USA) (5-10 ug of protein/sample) with a single concentration of [3H]DPCPX (1.7 nmol/l) (Perkin Elmer), in the presence of various concentrations (ranging from 10E-5 to 10E-10 M) of cold DPCPX, ST4206 and ST4208 in 96-well filter plates (MultiScreen system, cat #MAFBN0B10, Millipore, Billerica, Mass., USA) for 60 min at 25 C. in a total volume of 200 uL/well of 25 mmol/l Hepes, 5 mmol/L MgCl2, 1 mmol/l CaCl2, 100 mmol/L NaCl, pH 7.4 (all from Sigma-Aldrich). Non-specific binding has been determined in the presence of 250 umol/l of cold DPCPX (8-cyclopentyl-1,3-dipropylxanthine, Sigma-Aldrich). At the end of incubation, bound and free radioligands have been separated by filtering the 96-well filter plates using a Millipore filtration apparatus.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.31, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.63
Compound (SMILES): CCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: XLWMEOLIGYXVRQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.63, ALogP 6.23, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: MPFYKLBCIDCZJG-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 504.71, ALogP 7.4, HBA 5, HBD 1, PSA 82.06, QED 0.18
Compound (SMILES): C/C(=C\COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: GLIRWLJIRNITTL-LTBGKYDCSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 586.85, ALogP 9.09, HBA 5, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: AVEDYHXFWITSAP-CZHHEZJISA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.69, ALogP 7.12, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: KZJJOGVNMJKCMR-RQALOGEDSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 478.08, ALogP 9.06, HBA 2, HBD 1, PSA 42.23, QED 0.3
Compound (SMILES): C/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: VXRDMDBFZQPZFB-HCKKOKALSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.24, ALogP 11.02, HBA 2, HBD 1, PSA 42.23, QED 0.18
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-ADUHFSDSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: DLJWNISVSXDVIC-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.51, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: XCHAEIXVWCULFP-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.59, ALogP 6.69, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: OJZKZGVSDVRSAW-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.67, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C/C(=C\COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: DMIFJFOCRQPHBQ-GJRZQOFLSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.82, ALogP 9.54, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: ZBVJDDJVOXZAKW-QUIOSVDYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.65, ALogP 7.58, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: BBFCQQTZKFDANQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.55, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)NCCSc1c[nH]c2ccccc12
InChIKey: NPQPYCILAYVQJH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGQ3
Assay: Competitive inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate in presence of NAD+
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.42, ALogP 3.46, HBA 3, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: PTNKPLPRPJERNR-XXBNENTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 439, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-YBNJHJSASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of ieukotactin-1-induced chemotaxis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: LSDMSWMTGQIHRK-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(F)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: HUEQAFBTLSJEBL-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(F)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
InChIKey: DYZJSEXRMHVHQP-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1
InChIKey: OMJBIVQFVWRCFH-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): COc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: DEXUFEXBFAJKNS-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 704.78, ALogP 6.55, HBA 11, HBD 1, PSA 150.34, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3F)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ZIJYBRHNQICJRS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 692.74, ALogP 6.68, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c(C)c1
InChIKey: WVIAPFYMQGPOBJ-LRZAQUMYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): Cc1cccc(C)c1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: ABZWZWCOZORHIB-LVIBBYQVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3cccc4ccccc34)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ABAFUEDZNZDZEN-RMUOXLJFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 724.81, ALogP 7.69, HBA 10, HBD 1, PSA 141.11, QED 0.18
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LVYXERPKYAQGKM-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs in presence of mouse plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RFKWZWJQRQCLJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.37, ALogP 5.78, HBA 7, HBD 2, PSA 91.13, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCC(=O)NO)nn1
InChIKey: NQLWXGCRFJUDHZ-XIKCKBGFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.57, ALogP 3.4, HBA 7, HBD 4, PSA 120.5, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
InChIKey: CSZCUROGBVVUSP-VJBPQSTDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.63, ALogP 4.18, HBA 7, HBD 4, PSA 120.5, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
InChIKey: ZSSMDSFVQGDIQQ-IOWGZZRXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.65, ALogP 4.57, HBA 7, HBD 4, PSA 120.5, QED 0.23
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1
InChIKey: QMIYTBVVEXLKCW-CUXNAULPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 633.83, ALogP 8.35, HBA 5, HBD 3, PSA 90.9, QED 0.04
Compound (SMILES): c1ccc2[nH]c(NC34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: ZRJGSOYDMCTPLP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells co-expressing M5 receptor assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): c1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: JUYQSMXGDBGGSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 201.27, ALogP 2.55, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC1CCCCN1c1nc2ccccc2[nH]1
InChIKey: LMKDWQFQVLRLOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 215.3, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 390.42, ALogP 2.52, HBA 6, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: XXHHOTZUJIXPJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant-induced neuronal toxicity in human cortical neurons
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1
InChIKey: DRRLHDVXGXINDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: ADP-Glo Kinase Assay: Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction using the ADP-Glo Kinase Assay (Promega, Madison, Wis.) as described by the manufacturer. Reactions were performed in Tris buffer (50 mM pH 7.5, RT) containing 20 mM MgCl2 and 0.1% Bovine Serum Albumin. Each assay was performed in 60 uL of the solution in 10x75 mm borosilicate glass test tubes and allowed to continuously shake during the duration of the assay. The total ADP generated was quantified by transferring 25 uL (2x) of each assay to a 96-well luminescence assay plate, followed by the addition of 25 uL of ADP-Glo Reagent (45 min incubation) to remove any remaining ATP. For luminescence readings, 50 uL of Kinase Detection Reagent (45 min incubation) was added to convert the ADP generated from the kinase reaction to ATP, and luminescent intensity was measured using a luciferase/luciferin reaction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.32, HBA 4, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6