lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(NCc3ccc(OC)c(OC)c3)n2)cc1)c1cccc(C)c1
InChIKey: SYANOVLFJBXPTA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.61, ALogP 5.09, HBA 8, HBD 2, PSA 101.5, QED 0.29
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3CCCCC3)n2)cc1)c1cccc(C)c1
InChIKey: RDYYZCCTUHUVEG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.45, HBA 6, HBD 1, PSA 74.25, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccc(C(=O)Nc4cccc(C)c4)cc3)n1)CC2
InChIKey: ZLUCIDRDUBHESZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 651.82, ALogP 4.28, HBA 11, HBD 3, PSA 120.01, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1
InChIKey: MXXSSNCJCUEFQM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.72, ALogP 2.08, HBA 11, HBD 3, PSA 120.01, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccc(C(=O)O)cc3)n1)CC2
InChIKey: IFFVDOKLIUKVIP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.68, ALogP 2.42, HBA 11, HBD 3, PSA 128.21, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccccc3)n1)CC2
InChIKey: YWYWVKRYAFRKOY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.67, ALogP 2.72, HBA 10, HBD 2, PSA 90.91, QED 0.42
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1
InChIKey: QRTSVJFTKXAQHR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 603.77, ALogP 2.81, HBA 11, HBD 2, PSA 111.22, QED 0.32
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1
InChIKey: HDMVFWKJAOYFBD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 548.69, ALogP 3.13, HBA 10, HBD 2, PSA 107.98, QED 0.35
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1
InChIKey: RQRKUPATGNRGBO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 462.55, ALogP 3.16, HBA 8, HBD 1, PSA 92.71, QED 0.55
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2nc(N3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1
InChIKey: TWBAAPGODFMHCM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 560.7, ALogP 2.91, HBA 10, HBD 1, PSA 99.19, QED 0.42
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4ccccc4C3)n2)cc1
InChIKey: HMWMJZUGPQWVTA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.64, ALogP 3.11, HBA 8, HBD 2, PSA 89.52, QED 0.45
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1
InChIKey: HSGBWBKWOOWYRP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.5, ALogP 3.14, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): CCN(C)C(=O)c1ccc(CNc2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1
InChIKey: VFSVPMSJAJZZHP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.65, ALogP 2.89, HBA 8, HBD 1, PSA 80.73, QED 0.53
Compound (SMILES): O=C(O)c1c(O)cc2c([nH]c3ccccc32)c1O
InChIKey: KLGDGZYGRLYLRC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by Thioflavin-T Abeta aggregation assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.22, ALogP 2.43, HBA 3, HBD 4, PSA 93.55, QED 0.53
Compound (SMILES): CN(C)c1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: DJRDGLKAPSRKBM-VGKMCQHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.49, ALogP 0.63, HBA 9, HBD 5, PSA 134.6, QED 0.41
Compound (SMILES): O=c1[nH]c(N2CCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: UCINNDFXFDNZAE-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.53, ALogP 1.16, HBA 9, HBD 5, PSA 134.6, QED 0.4
Compound (SMILES): O=c1[nH]c(N2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: XUNKEBDMBAKXNG-NODPJGRNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.5, ALogP 0.77, HBA 9, HBD 5, PSA 134.6, QED 0.4
Compound (SMILES): O=c1[nH]c(N2CCCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: PFGIOEPSVNCUMS-FOZNTRSISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.56, ALogP 1.55, HBA 9, HBD 5, PSA 134.6, QED 0.39
Compound (SMILES): O=c1[nH]c(N2CCC(F)(F)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: GREXFJQOBWZGSY-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 493.54, ALogP 1.8, HBA 9, HBD 5, PSA 134.6, QED 0.36
Compound (SMILES): O=c1[nH]c(N2CCc3ccccc3C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: XZRWYMNPQAKYJF-VZVVXEKASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.6, ALogP 2.12, HBA 9, HBD 5, PSA 134.6, QED 0.28
Compound (SMILES): CN1CCN(c2nc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIKey: YTRCTRYPBIROGE-FOZNTRSISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.57, ALogP 0.31, HBA 10, HBD 5, PSA 137.84, QED 0.36
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: FRSXSOJTCBTREQ-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.53, ALogP 0.4, HBA 10, HBD 5, PSA 143.83, QED 0.37
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIKey: FWVSQXVRLKRCRX-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CCNC2)c1-c1nc2ccccc2s1
InChIKey: IGJWOWPLWVZDRD-LBPRGKRZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.49, ALogP 1.66, HBA 8, HBD 3, PSA 95.17, QED 0.62
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCNC2)c1-c1nc2ccccc2s1
InChIKey: IGJWOWPLWVZDRD-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.49, ALogP 1.66, HBA 8, HBD 3, PSA 95.17, QED 0.62
Compound (SMILES): CN1CCC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIKey: QKFLHQBUHPCLJW-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.55, ALogP 2.39, HBA 8, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): NC1CCCC(Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIKey: PNTJNHKYXLEONA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.55, ALogP 2.57, HBA 8, HBD 3, PSA 109.16, QED 0.59
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCCNC2)c1-c1nc2ccccc2s1
InChIKey: OMJQTFKNPURBLE-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O=C1NCCCC[C@H]1Nc1nc(N2CCOCC2)[nH]c(=O)c1-c1nc2ccccc2s1
InChIKey: DEYZTVGQAGBUHC-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.53, ALogP 1.96, HBA 8, HBD 3, PSA 112.24, QED 0.57
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1
InChIKey: QWMFPMYGVYZWFU-CHWSQXEVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.52, ALogP 1.02, HBA 9, HBD 4, PSA 115.4, QED 0.49
Compound (SMILES): O=C1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: PAJJCFWELYJDGI-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.5, ALogP 1.57, HBA 8, HBD 3, PSA 112.24, QED 0.58
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(NC2CCNCC2)c1-c1nc2ccccc2s1
InChIKey: OKBLGUODEJGUAX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIKey: UTHLBNANUVJKKV-ZIAGYGMSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.53, ALogP 2.6, HBA 8, HBD 3, PSA 103.37, QED 0.59
Compound (SMILES): C[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: RPLNTIISFSQCAJ-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: RPLNTIISFSQCAJ-ZIAGYGMSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity treated 1 hr before LPS challenge measured after 5 hrs by spectrophotometer analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NC3CC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: FUGWOEBXMNISDX-AIPUMIGSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.5, ALogP 1.84, HBA 9, HBD 5, PSA 123.42, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)c(=O)[nH]2)cc(C)n1
InChIKey: FPTAVLPNFYWUCA-JMLZYGAQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.58, ALogP 2.32, HBA 10, HBD 6, PSA 156.28, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1
InChIKey: LSVWEYNSNZJEGB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 <= 100000 nM (pChEMBL 4)
Descriptors: MW 392.16, ALogP 3.45, HBA 5, HBD 0, PSA 73.85, QED 0.39
Compound (SMILES): Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: QNQZWEGMKJBHEM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.54, ALogP 3.29, HBA 8, HBD 1, PSA 115.95, QED 0.4
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIKey: RRKQYMJDNSVFCG-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.41, ALogP 4.51, HBA 4, HBD 1, PSA 101.71, QED 0.71
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WQASVWJQEKONLG-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.44, ALogP 4.05, HBA 5, HBD 1, PSA 114.06, QED 0.74
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CC#N
InChIKey: JBUOECXWCJMBOA-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.49, ALogP 4.1, HBA 6, HBD 0, PSA 122.34, QED 0.57
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)NC1CC1
InChIKey: FEXXDFABQLOYOB-HSZRJFAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 540.55, ALogP 4.37, HBA 6, HBD 1, PSA 127.65, QED 0.6
Compound (SMILES): COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: PYZSBQQHZCMXFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 387.83, ALogP 2, HBA 7, HBD 1, PSA 91.04, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(Cn1ccnc1)C(=O)OC(C)C
InChIKey: CVZOIBZVGKOLJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 415.88, ALogP 2.78, HBA 7, HBD 1, PSA 91.04, QED 0.6
Compound (SMILES): O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-WEZNYRQKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIKey: RZCVGOHQLRNJKQ-WEZNYRQKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.4, ALogP -0.08, HBA 8, HBD 6, PSA 147.68, QED 0.41
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BUPDVJFRVYWYEV-SGAFVUFDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.54, ALogP -2.04, HBA 13, HBD 9, PSA 226.83, QED 0.19
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYXAOKMQTJZWKH-VRECZCITSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Non-competitive inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.51, ALogP -1.4, HBA 12, HBD 8, PSA 206.6, QED 0.23
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HNCINLMOTOIAGO-YBUUTYBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 580.54, ALogP -2.94, HBA 14, HBD 10, PSA 247.06, QED 0.17
Compound (SMILES): O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc([C@]1([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
InChIKey: KDDWZKWJBCZABZ-RGJYXDCBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Non-competitive inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 686.62, ALogP -0.01, HBA 14, HBD 10, PSA 262.74, QED 0.12
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: GINKVFDHXDQKPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.42, ALogP 5.03, HBA 2, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: YSUCSHSFOQEYCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.25, ALogP 5.12, HBA 2, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: FMWIFZSAKGQXPC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 576.02, ALogP 6.68, HBA 5, HBD 3, PSA 114.12, QED 0.23
Compound (SMILES): NC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PYCXRHMPCACDKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.57, ALogP 6.16, HBA 5, HBD 3, PSA 114.12, QED 0.25
Compound (SMILES): O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: JNQJEJOYNMPQBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.53, ALogP 6.46, HBA 5, HBD 2, PSA 83.92, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: HKSAIBRUMCUWLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 594.64, ALogP 6.47, HBA 6, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: CZCDHQVZWHDWFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.62, ALogP 5.71, HBA 6, HBD 3, PSA 131.19, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GMDFBJKMPHZUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.37, ALogP 2.22, HBA 9, HBD 2, PSA 116.14, QED 0.58
Compound (SMILES): CCOc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GGFHCTGTQGWFGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.4, ALogP 2.61, HBA 9, HBD 2, PSA 116.14, QED 0.56
Compound (SMILES): COc1ncc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: JYIYDFDRQAREDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.36, ALogP 2.36, HBA 9, HBD 2, PSA 116.14, QED 0.57
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4ncccc4c3)nc3ccccn23)n1
InChIKey: YVIUPILOGILJPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4ccncc4c3)nc3ccccn23)n1
InChIKey: JBJBXMVUMJDDMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4cccnc4c3)nc3ccccn23)n1
InChIKey: HEVFJNSHEIITJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cccc4[nH]ncc34)nc3ccccn23)n1
InChIKey: VJDWLNYNYCCEMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.38, ALogP 2.7, HBA 8, HBD 3, PSA 122.7, QED 0.45
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: QRUFDISOBAPRHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.48, ALogP 1.77, HBA 11, HBD 3, PSA 131.41, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: YBQVCLWCRGNXIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.49, ALogP 1.63, HBA 11, HBD 3, PSA 131.41, QED 0.43
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: OWFAMDTUROKDJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.56, ALogP 2.89, HBA 11, HBD 2, PSA 122.62, QED 0.42
Compound (SMILES): COCCN1CCN(c2ccc3nc(Nc4cnc(OC)c(F)c4)c(-c4nc(C)nc(N)n4)n3c2)CC1
InChIKey: VVZXIPYMKVAZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.56, ALogP 2.13, HBA 12, HBD 2, PSA 131.85, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: WXJHQJVEUDYPFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.57, ALogP 2.03, HBA 11, HBD 2, PSA 142.93, QED 0.42
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: DSSCANDYWLGILC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.56, ALogP 2.17, HBA 11, HBD 2, PSA 142.93, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: DEOGGEOLSMKCSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.45, ALogP 2.45, HBA 10, HBD 3, PSA 136.37, QED 0.46
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: IJWHKIFJJYGLFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.82, ALogP 3.82, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1ccc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: USBJXXZMWWDHDE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.81, ALogP 3.22, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)cc1OC
InChIKey: HEIDFIAUBSMMDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.81, ALogP 3.22, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: GGKAJWOMSFBRSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 464.95, ALogP 4.29, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: RROGKYWCMQVOCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.94, ALogP 3.68, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCCN1CCCC1
InChIKey: ZOKRNWQUAKWYOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465.94, ALogP 3.68, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: HJNTUQUTZWHBEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.91, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: DXLNSICNAKMOOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCC(O)C1CC1
InChIKey: NGHQAEQUCRYTTM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): CNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIKey: ZBPPNVLOMMAFMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.9, ALogP 3, HBA 7, HBD 1, PSA 67.46, QED 0.55
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1
InChIKey: WVDWBRFTMSOBSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.83, ALogP 2.38, HBA 7, HBD 1, PSA 75.66, QED 0.58
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: RGMCYARQJKEXRX-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 407.86, ALogP 2.77, HBA 7, HBD 1, PSA 75.66, QED 0.56
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: KBAHMTHILGZKOB-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 408.85, ALogP 2.17, HBA 8, HBD 1, PSA 88.55, QED 0.56
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(N3CC(O)C3)C2)nc1
InChIKey: NAYKAMBMTPIGPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.94, ALogP 2.46, HBA 8, HBD 1, PSA 78.9, QED 0.5
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIKey: GFGHQEWOLXQMRD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 1, PSA 75.66, QED 0.55
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)O
InChIKey: GDEZUWDWHVVOHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 439.9, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](O)C1
InChIKey: CSUYOWVTAHGJSU-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 436.9, ALogP 3.39, HBA 7, HBD 1, PSA 72, QED 0.53
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIKey: JYORAMBSJLKFFO-OYRHEFFESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 452.9, ALogP 2.36, HBA 8, HBD 2, PSA 92.23, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: LHIJZZNBPHAXFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 487.89, ALogP 4.35, HBA 7, HBD 1, PSA 77.99, QED 0.44
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: PVKJIGKULXILOD-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.99, ALogP 2.99, HBA 9, HBD 1, PSA 112.13, QED 0.36
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: QKWXHKFUQHMBFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@H](O)C1CC1
InChIKey: QKWXHKFUQHMBFV-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46