lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)c1OC
InChIKey: AMBLFDLOEOETKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 591.75, ALogP 8.81, HBA 6, HBD 0, PSA 61.14, QED 0.08
Compound (SMILES): COc1ccc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)cc1OC
InChIKey: PFHADHZVZJHAFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 591.75, ALogP 8.81, HBA 6, HBD 0, PSA 61.14, QED 0.08
Compound (SMILES): COc1cc(OC)cc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)c1
InChIKey: XCTJCWVRAHAEPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 591.75, ALogP 8.81, HBA 6, HBD 0, PSA 61.14, QED 0.08
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(OC)c1OC
InChIKey: FYWCGCGJGDUSMZ-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.79, ALogP 3.62, HBA 8, HBD 0, PSA 109.49, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc3sc(/C=C/c4ccccc4OC)nn23)cc1
InChIKey: RPPQPDLPPODEMV-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 4.04, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)Nc1ccc(F)cc1
InChIKey: YFQGAYIXPZNNIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.81, ALogP 2.88, HBA 7, HBD 2, PSA 110, QED 0.6
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=O)O2)c1
InChIKey: JAVHHMSMRLOMPB-PDGQHHTCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.8, ALogP 5.25, HBA 4, HBD 0, PSA 51.8, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIKey: ZHLXTMPMXWHJRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.74, ALogP 2.83, HBA 6, HBD 0, PSA 95.1, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NWODRFLMMSEKCU-UFFVCSGVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.8, ALogP 2.96, HBA 8, HBD 1, PSA 128.72, QED 0.21
Compound (SMILES): Cc1ccc2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: YAZUAYXQPCAJST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 3.67, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1ccc([N+](=O)[O-])cc1
InChIKey: LLOPFOTYXJZYDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 342.27, ALogP 2.17, HBA 7, HBD 1, PSA 135.69, QED 0.5
Compound (SMILES): Cc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: RABIHDHZTBYXTM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoassay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 317.33, ALogP 2.46, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: AMLAGWSQCSOMFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 389.36, ALogP 3.87, HBA 6, HBD 0, PSA 103.58, QED 0.26
Compound (SMILES): Cc1ccc(Sc2nc([N+](=O)[O-])nn2CC(=O)c2ccccc2)cc1
InChIKey: KBSOLSPFUMNRLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.39, ALogP 3.53, HBA 7, HBD 0, PSA 90.92, QED 0.38
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WYKPSINHJUWDHK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoassay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.28, ALogP 3.88, HBA 6, HBD 0, PSA 112.58, QED 0.31
Compound (SMILES): CCOc1cc(/C=N\Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: IGUAOEMDUDOUQH-MFOYZWKCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.38, ALogP 3.75, HBA 8, HBD 2, PSA 109.88, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2cc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: KKZWXRGXGSAWTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.34, ALogP 4.28, HBA 5, HBD 1, PSA 102.07, QED 0.43
Compound (SMILES): O=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: PLIHQMCBPVPWFZ-LZYBPNLTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 394.14, ALogP 3.46, HBA 7, HBD 0, PSA 124.94, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SMOTZGTWZKCZAR-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 547.69, ALogP 3.83, HBA 9, HBD 4, PSA 132.34, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCC(F)(F)F)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VBXXGYSKTLTOBL-MRXNPFEDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.61, ALogP 3.59, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: FNPQADNIXKBYIS-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.7, ALogP 3.93, HBA 9, HBD 3, PSA 123.55, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VAOPKWIEANDPSM-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 561.67, ALogP 2.77, HBA 10, HBD 3, PSA 132.78, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(O)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XDRKRJZKFZAPIW-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 575.7, ALogP 2.9, HBA 10, HBD 4, PSA 143.78, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: UVNLAMSMBMXIJB-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 604.74, ALogP 2.36, HBA 11, HBD 4, PSA 144.81, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)Nc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: AYHJBFRPPDPHQD-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.67, ALogP 4.69, HBA 9, HBD 4, PSA 132.34, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MXHHONGZVDTFNW-LJQANCHMSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora kinase C
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 559.7, ALogP 3.97, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: DABIENOBUSCARE-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 545.67, ALogP 3.58, HBA 9, HBD 4, PSA 132.34, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NS(C)(=O)=O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XNVZCKOKNDLDRL-QGZVFWFLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.66, ALogP 2.22, HBA 10, HBD 4, PSA 149.41, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VYCUQEPITATEOI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.67, ALogP 4.53, HBA 9, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](SC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: AQWZLYAQFVYJLC-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 536.73, ALogP 5.2, HBA 9, HBD 3, PSA 103.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H]([S+]([O-])C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: GUKUYYRQJNMIEZ-ZPZSTKJISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.73, ALogP 4.22, HBA 9, HBD 3, PSA 126.3, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](S(=O)(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NRRLLJHNIQEBIO-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.73, ALogP 3.88, HBA 10, HBD 3, PSA 137.38, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-IBGZPJMESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: KAQWYRBKYUAJGJ-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B in human HCT116 cells assessed as induction of 8N polyploidy
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.65, ALogP 3.78, HBA 9, HBD 3, PSA 123.55, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HLXBUKYOKGQEDD-INIZCTEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 464.56, ALogP 2.66, HBA 9, HBD 4, PSA 123.47, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HLXBUKYOKGQEDD-MRXNPFEDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.56, ALogP 2.66, HBA 9, HBD 4, PSA 123.47, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCO)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SIDSSTAVUKNHFG-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.61, ALogP 2.68, HBA 10, HBD 4, PSA 132.7, QED 0.26
Compound (SMILES): COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1
InChIKey: DIZTWKKXOXSRQF-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.64, ALogP 3.33, HBA 10, HBD 3, PSA 121.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: STTWKDVRVDYNAH-JOCHJYFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.72, ALogP 3.02, HBA 11, HBD 3, PSA 124.94, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCN(C)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: UMXZZNNMKDFYAG-HSZRJFAPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 590.76, ALogP 2.93, HBA 11, HBD 3, PSA 118.95, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CJSJFNXXOCNUIQ-HSZRJFAPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 591.74, ALogP 3.41, HBA 11, HBD 3, PSA 124.94, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CZZNTJJSXZNFKL-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.66, ALogP 4.48, HBA 9, HBD 3, PSA 112.47, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SYOBTEQVKWAJIS-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 533.66, ALogP 3.44, HBA 9, HBD 4, PSA 132.34, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHDAGHCWYONEID-KAGDSSDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.85, ALogP -0.76, HBA 9, HBD 9, PSA 272.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YNABRSYQEBQUCQ-QNDNUJMGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.88, ALogP -0.28, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: FBJJTADJCCUOEE-WAKHICSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SBBXWSHQNZDMKW-DFTMSFNUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKYGQIXPDFTIRJ-VQNYPMMMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.85, ALogP -1.05, HBA 10, HBD 10, PSA 292.78, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RKMGYRGLTFKANB-NNBHCPOASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 774.88, ALogP -0.57, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: OZAFXYOETBBYKW-HDSXGYDGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.89, ALogP 0.54, HBA 9, HBD 10, PSA 282.55, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VLVLTJYWRZVAJZ-PDKHXXOHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 793.93, ALogP 0.79, HBA 8, HBD 11, PSA 284.24, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJGMDNIRSCUWON-GNMDYMEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.86, ALogP -0.97, HBA 9, HBD 11, PSA 297.13, QED 0.04
Compound (SMILES): C[C@H](NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEHJLEBYVXLFEL-ZBRHZRBFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.86, ALogP -0.97, HBA 9, HBD 11, PSA 297.13, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQEVVNJZRDZSBT-QDTWMEOJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 783.89, ALogP -0.48, HBA 9, HBD 12, PSA 312.92, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: DZNBXDMKQYSEME-HDRILCBFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 802.9, ALogP 0.63, HBA 8, HBD 11, PSA 286.9, QED 0.06
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IMWSGGQMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CBDNAEJWSKCRCH-QWOXOBPJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MUMKCCWCLOOQTB-HNBGBRIGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZYIVLRIWQBPGDC-VTWNOCJXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 840, ALogP 0.88, HBA 9, HBD 11, PSA 304.13, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: WUBJNGRVHRATEF-DPJXOFTMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 859, ALogP 2, HBA 8, HBD 10, PSA 278.11, QED 0.05
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OBGVWLVIDUXUPO-GHWGHFODSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMGHKOGJNJIMBB-YOENNBKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.85, ALogP -0.76, HBA 9, HBD 9, PSA 272.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WYDHGNGESNONNQ-KDSGNBONSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.88, ALogP -0.28, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: BGVINXUJVVAJDD-QNGZSXJXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: NJYRGXRJNYQERA-SKRLODENSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.9, ALogP -0.48, HBA 9, HBD 10, PSA 288.34, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PUZIENHORJHYMQ-LGJCBZAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP -0.14, HBA 9, HBD 9, PSA 279.55, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: ULVDYNKBMSCUJK-CSDNOSTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 900.06, ALogP 1.57, HBA 9, HBD 10, PSA 295.34, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AKLWZCFAFVCJDE-FAFCAGHDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP -0.14, HBA 9, HBD 9, PSA 279.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VFDZTAHFSNRCFL-KFIRFVBASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 823.96, ALogP 0.34, HBA 9, HBD 10, PSA 295.34, QED 0.05
Compound (SMILES): CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HDWNYQBWQVUPDG-FHEXXAODSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 835.02, ALogP 3.22, HBA 7, HBD 9, PSA 249.43, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IGMUGJPWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UFRTUGJWFAJUSD-WCTYMAGYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 836.01, ALogP 1.77, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VWEZZLDFJFQGMG-ZQMFYLDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 876.08, ALogP 2.57, HBA 8, HBD 10, PSA 261.46, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BOGCSATYHBRXHJ-QGOWMMDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 787.93, ALogP 2.49, HBA 7, HBD 9, PSA 249.01, QED 0.06
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XWBRNSMEBVFPCQ-OWPQXHQJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 640.75, ALogP 1.77, HBA 6, HBD 8, PSA 219.91, QED 0.09
Compound (SMILES): CC(C)CN(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BNZPCYOWIGDGEC-QPPBQGQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 2.31, HBA 4, HBD 6, PSA 162.13, QED 0.19
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BXISKCFZKFDZBJ-RWKPYQOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1035.26
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MPZBCRHSPRVKDV-VMWLZYTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LUQOZTLXVQPFIZ-CFISWMOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1cccc2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RMFKHNJQZIJWFB-OFWUMIKJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 885.04, ALogP 2.1, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(CCc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAUCQRSNYMACDX-RFGQXOGLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KWPIUUZKSFAMEN-JQPNFWIWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 911.08, ALogP 2.61, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: BCSZFYFJCSDJSC-BBMDXEPMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 859.99, ALogP 0.74, HBA 9, HBD 12, PSA 312.92, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ORVDMPNOTALZCE-OSKJDNRQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 916.1, ALogP 2.11, HBA 9, HBD 11, PSA 304.13, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CABFDYSIKQWOJM-APCIBVSVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FQTJPCALNKCVGR-HNBGBRIGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UDGOAEKUCJMDOD-SUXFWTRESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 911.08, ALogP 2.61, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OHWLNOHOUKGMFT-SNBYGVJCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FEUAEHZEYDDXNK-RMYZVQBTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 885.04, ALogP 2.1, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BPZOCTPNCUTPGE-HVZIOCOXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 849.99, ALogP 0.25, HBA 10, HBD 11, PSA 305.33, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BPZOCTPNCUTPGE-SOJKZLCYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 849.99, ALogP 0.25, HBA 10, HBD 11, PSA 305.33, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ULBKJPIZMQDQBL-MHKQCRJVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QHXNOHMVHGSCFK-ZXPXEFADSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-MZKUHISZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HEK 293 Glosensor cells assessed as reduction in RANTES-induced intracellular calcium levels preincubated for 30 mins followed by RANTES addition measured at 2 secs time interval for 5 mins by Fluo-4-AM dye based fluorescence assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: LMKUCXMEOPPASU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: CNDRFBYUKZJJLP-LLOGBAKRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 601.68, ALogP 6.12, HBA 7, HBD 2, PSA 123.27, QED 0.28