lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cnc6ccccc6n5)ccc43)cc2)cn1
InChIKey: VILIXWVCAGLOCT-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 660.84, ALogP 8.83, HBA 8, HBD 1, PSA 99.36, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)cn1
InChIKey: ZCLRNMGXXISXBG-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 677.84, ALogP 9.57, 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(OCc5cn6ccccc6n5)ccc43)cc2)cn1
InChIKey: HLYCGSYGOOHELT-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 648.83, ALogP 8.53, HBA 8, HBD 1, PSA 90.88, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: WMWGEXYVYKDABP-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 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: MPYFYLDLOZTRGL-SJFOYXCYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee beans alpha-galactosidase by spectrometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UPZUHYMBTUUPML-QPSCCSFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrate incubated for 96 hrs by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CNc1nn2c(N)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: UKQMQTGGUNTZKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 317.37, ALogP 1.49, HBA 7, HBD 2, PSA 102.38, QED 0.76
Compound (SMILES): CNc1nn2c(C)c(N)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YHKIJBNGHXIOTN-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 331.4, ALogP 1.8, HBA 7, HBD 2, PSA 102.38, QED 0.76
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 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 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 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 8.84, 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(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 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 8.89, 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 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 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(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 peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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)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 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): 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 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 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 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 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 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 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 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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(-c3ccccn3)cc2)nc1
InChIKey: UGAVYVQBJKBLTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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 peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
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)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 peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 647.82, ALogP 8.7, HBA 7, HBD 1, PSA 103.54, QED 0.13
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 CCR2 by calcium mobilization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibition of human GIP receptor by cAMP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic domain of VEGFR-2 by time-resolved fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 429.51, ALogP 3.83, HBA 7, HBD 1, PSA 81.4, QED 0.49
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: YEQCXSBSFLRJJT-DGPALRBDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Inhibition of USP5 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): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OEFFTIMBYVFOPK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 358.41, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.84
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 BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 = 28 nM (pChEMBL 7.550000190734863)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.29, ALogP 3.18, HBA 5, HBD 3, PSA 98.32, QED 0.73
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Michaelis-Menten equation analysis
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 569.08, ALogP 2.57, HBA 6, HBD 1, PSA 108.79, QED 0.51
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O
InChIKey: ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O
InChIKey: IHPKBGRMJNCAJW-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.64, ALogP 1.78, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: TUFREBLXGZQYFP-DJCWJLACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RUNJTEIQKHMZSW-ZOSUSCCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.65, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: UKTFKKQZZNIQCZ-QIDJRYDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 557.14, ALogP 3.36, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: UMRFQLWVRFCHER-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 574.64, ALogP 3.09, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)ccc1F
InChIKey: JUOIJNCKYQXFOF-BJYFBGGTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.69, ALogP 2.91, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: DQJXOEHBWVVKTL-MIUUGJTFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 2.32, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: OCWFJYXMVLSTDO-OTEJSBPHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.75, ALogP 3.65, HBA 4, HBD 3, PSA 90.54, QED 0.56
Compound (SMILES): CC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIKey: SBGLLABFHQIDCY-XWMYMNJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@@H](C)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WGYPAJVJMXQXTR-JQHOABPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: XBPLNMSLGBYKCW-UFKXBGGNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1
InChIKey: OYIFANMTBMLADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.4, ALogP 1.85, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Br)cc1
InChIKey: GYCNOVYYFXIBAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 397.29, ALogP 2.61, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1
InChIKey: RQOBYFAPGBKGME-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.84, ALogP 2.5, HBA 3, HBD 1, PSA 72.63, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C#N)cc1
InChIKey: SNJLVOCGMPKNAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.41, ALogP 1.72, HBA 4, HBD 1, PSA 96.42, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1
InChIKey: WBFXCYPCNXSRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 336.39, ALogP 1.99, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1
InChIKey: CAKPDDSZJXLQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 332.43, ALogP 2.15, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: IJYWXUCFDSNFDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc([N+](=O)[O-])cc1
InChIKey: NYMFGLSRLFYOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc(N)c1
InChIKey: OCNXPXPYVLZTMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIKey: JXZKUKNAQZGWKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: GCCLLOMNKKXXOF-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.55, ALogP 4.12, HBA 4, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nc2c1
InChIKey: YYFIEQLEVGNNBQ-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.57, ALogP 4.13, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZQYBOOXPGDXABH-HNNXBMFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: PSZITIHCSQMWAU-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 474.59, ALogP 4.63, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIKey: UCWXKESNYRGXEW-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 504.61, ALogP 4.64, HBA 5, HBD 2, PSA 104.39, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3cccc(F)c3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: CIWFAULALHGEOR-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492.58, ALogP 4.77, HBA 4, HBD 2, PSA 95.16, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc2ccccn12
InChIKey: BXZQUQFHFRDGNM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 5509 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)nc2ccccn12
InChIKey: XFNVPLOSLDZYGA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3617 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccc(-c4nc5ccccn5c4NC(C)(C)C)cc3)[nH]c2c1
InChIKey: DEFXWAXUKYOGRK-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccccc4[nH]3)c2)nc2ccccn12
InChIKey: RRIDTPCDKPIDBX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3674 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1
InChIKey: MCNAJLPLCULBOJ-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)nc2ccccn12
InChIKey: IHFCIYLSNBQPNH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4nc5ccccn5c4NC(C)(C)C)c3)[nH]c2c1
InChIKey: ISCVINRUZPXLTR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 4003 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: GXKGMHZDCDTBEX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3777 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: BUKQLTRSESWIRN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.35, ALogP 4.68, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.39, ALogP 4.55, HBA 4, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1
InChIKey: HWDKGVNMSGILAJ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.34, ALogP 4.82, HBA 3, HBD 1, PSA 45.98, QED 0.5