lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nn2c(C)c(CCN)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: TUVYXOIGALSWMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.645 nM (pChEMBL 9.1899995803833)
Descriptors: MW 359.46, ALogP 1.72, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cccc(C)n5)ccc43)cc2)cn1
InChIKey: OVQIFNUSFSKOJH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(OC)nc3)cc2)nc1
InChIKey: VLYGYKJKEWIQAN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 637.85, ALogP 8.84, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5C)ccc43)cc2)cn1
InChIKey: ZVFGQEHAFRQOQZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 637.85, ALogP 8.89, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)c(C)n5)ccc43)cc2)cn1
InChIKey: FYZGJYZHBJJDDT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 637.85, ALogP 8.89, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(Cl)cn5)ccc43)cc2)cn1
InChIKey: WWMAHANWTGOETR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 644.24, ALogP 8.93, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(OC)nc3)cc2)nc1
InChIKey: PPTKTPNWMPZZEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 639.82, ALogP 8.29, HBA 8, HBD 1, PSA 95.7, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C(N)=O)cn5)ccc43)cc2)cn1
InChIKey: TVWOOCJJQDHNNI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 652.82, ALogP 7.38, HBA 8, HBD 2, PSA 129.56, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cnc(C)cn5)ccc43)cc2)cn1
InChIKey: HFMAJCKJPSDMFK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)on5)ccc43)cc2)cn1
InChIKey: KCQKANLXECDDTE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 613.78, ALogP 8.18, HBA 8, HBD 1, PSA 99.61, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)n(C)n5)ccc43)cc2)cn1
InChIKey: JXESCLFWHHZPSM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.82, ALogP 7.93, HBA 8, HBD 1, PSA 91.4, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)nn5C)ccc43)cc2)cn1
InChIKey: SHRAXZCSUMGPKU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 626.82, ALogP 7.93, HBA 8, HBD 1, PSA 91.4, QED 0.15
Compound (SMILES): COc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIKey: ZMJTXHLYRCCVEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1cccnc1-c1ccc(Cn2c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c3cc(OCc4ccc(C)cn4)ccc32)cc1
InChIKey: VXNFYHMEFRXFMF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)nc1
InChIKey: GXYBYLNYVQUPKN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): CCOc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cs1
InChIKey: JFNPTHBQIWJQNK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 643.88, ALogP 9.04, HBA 8, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)nc3)cc2)nc1
InChIKey: VMGLVOXLDYLNMD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)nc1
InChIKey: NRQRGTDPLVJDKA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cccc(C(F)(F)F)n3)cc2)nc1
InChIKey: JHOYRZAAKYTOSC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: DFQGDHBGRSTTHX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 637.85, ALogP 8.98, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): CCOc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIKey: WOOSKEULIBABRR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 637.85, ALogP 8.98, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1
InChIKey: IRQIBOAVBGKTBW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 607.82, ALogP 8.89, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIKey: RXIYTLYKWJVLSP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 611.78, ALogP 8.72, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cncc(F)c3)cc2)nc1
InChIKey: GKVLLUZKLDCBMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 611.78, ALogP 8.72, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cccnc3)cc2)nc1
InChIKey: NOUDUNZGBPIGQQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccn3)cc2)nc1
InChIKey: UGAVYVQBJKBLTG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(=O)[nH]c3)cc2)nc1
InChIKey: HEPJEQVMKHBJMY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 609.79, ALogP 7.87, HBA 6, HBD 2, PSA 97.21, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)c[n+]5[O-])ccc43)cc2)cn1
InChIKey: KJYBOTVPAKEXAF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 653.85, ALogP 8.22, HBA 7, HBD 1, PSA 100.52, QED 0.08
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)cc4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: FTMCPIVKJKWNQD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 549.67, ALogP 7.09, HBA 6, HBD 1, PSA 86.47, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c([S+]([O-])C(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: UUIAEJBYJQLEJV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 653.85, ALogP 7.99, HBA 7, HBD 1, PSA 109.53, QED 0.14
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)CC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: VHJXMQOKXJGXPO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.82, ALogP 8.7, HBA 7, HBD 1, PSA 103.54, QED 0.13
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)Cc4ccccc4)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: LVKNTVIWVXRKPM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 667.81, ALogP 8.51, HBA 7, HBD 1, PSA 103.54, QED 0.12
Compound (SMILES): COC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: KCFHUAKSGKPHFU-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 553.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.43, QED 0.22
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3cccnc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: GSURBLRTRXACOM-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UECFQNMLGNHNSO-JYUHDHNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: OTDAFCWROVFKOL-FSRJSHLRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 600.99, ALogP 5.37, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: LOKUGNIDKBRXJC-MJPNWULPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 606.65, ALogP 6.13, HBA 8, HBD 2, PSA 115.01, QED 0.22
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UDEHONWVRSTECM-JYUHDHNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VIJRPPVGXZJVDJ-JYUHDHNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: PUAAXTJWPWHQRM-JYUHDHNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of human GLP1 receptor by cAMP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCCCCCC(=O)[C@@H](O)CC
InChIKey: QCXZLPPMMJTYLV-JTQLQIEISA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 186.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)[C@@H](O)CC
InChIKey: OWRHIIOUJRCXDH-LBPRGKRZSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 214.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NMYGSMGORGHTCL-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from human ERG expressed in HEK cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 613.08, ALogP 8.13, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3)c12
InChIKey: CJDIETIPXQZFNG-BOPFTXTBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 3.83, HBA 7, HBD 1, PSA 81.4, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3F)c12
InChIKey: AYAFQCFVISOVNV-YBEGLDIGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3cccc(F)c3)c12
InChIKey: SMRQVKGLGMQYJP-YVLHZVERSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3)c12
InChIKey: WINTTZLWWFFZQQ-YVLHZVERSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3F)c12
InChIKey: HGCPAIUDDKBYBQ-ZROIWOOFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3F)c12
InChIKey: ONFGXBXETBWLEV-PXNMLYILSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3Cl)c12
InChIKey: HQJTZYJSKZBZOP-ZROIWOOFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.94, ALogP 4.63, HBA 7, HBD 1, PSA 81.4, QED 0.42
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(F)c3Cl)c12
InChIKey: CAYAPHNBHCCHDF-JYRVWZFOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(Cl)c3F)c12
InChIKey: PCKBTHSXRKJSFT-JYRVWZFOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3)cccc21
InChIKey: GQYFVKYIQVGETG-ATVHPVEESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9124 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.49, ALogP 4.13, HBA 6, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3F)cccc21
InChIKey: PSSRYQDYNCKPMM-WJDWOHSUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3)cccc21
InChIKey: ICOFBYGBWIFPCM-BOPFTXTBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): CC(Oc1cccc2c1c(/C=C1\C(=O)NN=C1c1nccs1)cn2C)c1ccccc1
InChIKey: JCHXQKZKDRYKCE-AQTBWJFISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.69, HBA 6, HBD 1, PSA 68.51, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3F)cccc21
InChIKey: XPAOOOJKWIMGKA-UVTDQMKNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3Cl)cccc21
InChIKey: XSFWLDBGHUVCOR-UVTDQMKNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.93, ALogP 4.92, HBA 6, HBD 1, PSA 68.51, QED 0.42
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3F)cccc21
InChIKey: OJCSMNPIXLENHY-GDNBJRDFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: YEQCXSBSFLRJJT-DGPALRBDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.66, ALogP 3.82, HBA 6, HBD 1, PSA 69.26, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: FXKQOXVNWKMPRT-OFSOJUDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.64, ALogP 3.46, HBA 7, HBD 1, PSA 86.33, QED 0.34
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: ULNHETKFDOYNPV-VEEOACQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 522.69, ALogP 3.86, HBA 6, HBD 1, PSA 69.26, QED 0.43
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC=Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: KMLLEVUPKXCGML-VEEOACQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.67, ALogP 4.29, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: BEPZQODHCZLPEN-MVSFAKPFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 536.67, ALogP 3.39, HBA 7, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cc(OCCOC)c1
InChIKey: MWXLYTROOQGXBN-VIZCGCQYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 544.64, ALogP 4.1, HBA 6, HBD 1, PSA 69.26, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1
InChIKey: YUCWSJHYTURXJL-JPYJTQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.9, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: CQJOBYOSYKVBFX-HXOBKFHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccc(Cl)cc1Cl)C1CC1
InChIKey: UWRLQDKZLAIUGI-JPYJTQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cc(Cl)ccc1Cl)C1CC1
InChIKey: IPEIMNMDXCTULH-JPYJTQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
InChIKey: MHVYWHNMBRDTMC-BWKNWUBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.51, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F
InChIKey: WSNYMUSQZWXVNZ-YKSBVNFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.48, ALogP 4.82, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
InChIKey: PRVWMJVSFWNIFV-JPYJTQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.9, ALogP 5.16, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: JEGFJOUJUPKNPT-IRPSRAIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 4.69, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1
InChIKey: FAMHFRDBTJMOTD-KCWPFWIISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.51, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1
InChIKey: VOVWPJYRKUBSTK-JOMNFKBKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COCCCc1cccc2cccc(CN(C(=O)[C@H]3CNCC[C@@]34OCc3cc(F)c(F)cc34)C3CC3)c12
InChIKey: HPNCTFIRUULSCT-NEEKEDPPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1nccc2ccccc12)C1CC1
InChIKey: WCHSAUILSYDXQD-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccnc2ccccc12)C1CC1
InChIKey: NMRNERYMRSVGHM-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1
InChIKey: XITVKUPYTCBIOT-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C1O[C@@]2(CCNC[C@@H]2C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C2CC2)c2cc(F)c(F)cc21
InChIKey: JFLDDEFROOZARM-HXOBKFHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514.88, ALogP 4.8, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: PIBCEYLKROLZIT-SJHOIFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 632.19, ALogP 4.99, HBA 6, HBD 1, PSA 63.27, QED 0.33
Compound (SMILES): CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl
InChIKey: YHNTXMADPCPYPH-SJHOIFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 618.21, ALogP 6, HBA 5, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: YKCXEFNZNYQXHC-ZUKKLESISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 654.22, ALogP 4.6, HBA 6, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: XYRCXXGEWXZMCD-NEEKEDPPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 640.19, ALogP 4.21, HBA 6, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: UYULRDAPYWFIRZ-SJHOIFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 680.26, ALogP 4.39, HBA 7, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: HVSAPLYLNVBLPG-MYVCOICNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 646.17, ALogP 4.51, HBA 6, HBD 1, PSA 80.34, QED 0.36
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: LIDOPKHSVQTSJY-VMEIHUARSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9x in human Z138 cells after 1 hr by immunoblotting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.28, ALogP 4.41, HBA 3, HBD 1, PSA 65.78, QED 0.46
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: VFUAJMPDXIRPKO-LQELWAHVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.22, ALogP 3.63, HBA 3, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OEFFTIMBYVFOPK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.39, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: OSBMHRHGAFUBCG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.41, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O
InChIKey: MFNPKKFGRAJHQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.39, ALogP 1.25, HBA 6, HBD 2, PSA 124.47, QED 0.85
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O
InChIKey: SLPXAQFTHUFTML-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.38, ALogP 2.4, HBA 5, HBD 2, PSA 100.68, QED 0.82
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1
InChIKey: KCOOVJJAMOPFEY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.4, ALogP 1.08, HBA 6, HBD 2, PSA 113.57, QED 0.86
Compound (SMILES): CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O
InChIKey: ARWLTZWIOYRTKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O
InChIKey: IBPGEEKFYIPLRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.17, HBA 5, HBD 2, PSA 100.68, QED 0.84
Compound (SMILES): Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: SXICCGPFVRVNMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.39, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.93
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIKey: NAIGOHVHPOGNLZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.37, ALogP 2.31, HBA 5, HBD 0, PSA 37.83, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl
InChIKey: DCKPCHMCUFLQER-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.29, ALogP 3.18, HBA 5, HBD 3, PSA 98.32, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-JGVFFNPUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: FLGSVBQCPOVGER-VNZMSGEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin by Michaelis-Menten equation analysis
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 569.08, ALogP 2.57, HBA 6, HBD 1, PSA 108.79, QED 0.51
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2/C=C/CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: RWYUFLWFQCYBIM-QFTSRTAKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.62, ALogP 2.15, HBA 5, HBD 3, PSA 99.77, QED 0.61