lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4)nc3n2)cc1CO
InChIKey: BMOBPUAXMGRSJZ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 432.48, ALogP 2.6, HBA 9, HBD 1, PSA 98.42, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(C)O
InChIKey: CFCQWFUOZMHDHH-UBFHEZILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.58, ALogP 3.2, HBA 9, HBD 1, PSA 93.07, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(N)=O
InChIKey: TUDAPCLGABKYQN-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.55, ALogP 2.25, HBA 9, HBD 1, PSA 115.93, QED 0.59
Compound (SMILES): CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
InChIKey: PPYBSQAQOAIKSQ-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 492.58, ALogP 2.51, HBA 9, HBD 1, PSA 101.94, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)N(C)C
InChIKey: RCFKHMOMPCIKFL-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 506.61, ALogP 2.85, HBA 9, HBD 0, PSA 93.15, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC(F)F
InChIKey: PUQKNADZOBNSOT-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 528.56, ALogP 3.1, HBA 9, HBD 1, PSA 101.94, QED 0.52
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4nc[nH]c(=O)c4c3)nc2n1
InChIKey: CTXQZZJRHXYZQA-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 473.54, ALogP 2.38, HBA 9, HBD 1, PSA 109.36, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1
InChIKey: OMMTWAGHTAHDIF-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 492.58, ALogP 1.86, HBA 9, HBD 2, PSA 112.94, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNCCO
InChIKey: LMXFTHGDSOBFJQ-KDURUIRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 508.62, ALogP 2.23, HBA 10, HBD 2, PSA 105.1, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4cccc(CNCCO)c4)nc3n2)C[C@H](C)O1
InChIKey: IFKPFSWLXNIXBW-KDURUIRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 478.6, ALogP 2.22, HBA 9, HBD 2, PSA 95.87, QED 0.5
Compound (SMILES): CNCc1cccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)c1
InChIKey: MZFFDHRVQXFAKC-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 448.57, ALogP 2.86, HBA 8, HBD 1, PSA 75.64, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccccc4)nc3n2)C[C@H](C)O1
InChIKey: DHNYYLLBXSIDFH-OKZBNKHCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.53, ALogP 3.53, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ncc(-c4ccccc4)nc3n2)C[C@H](C)O1
InChIKey: FFOJEGBGRKUXSR-YESZJQIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 420.52, ALogP 2.93, HBA 8, HBD 0, PSA 76.5, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC[C@@H](O)C4)nc3n2)cc1CO
InChIKey: YWECXUGQEWHRCD-MAUKXSAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.53, ALogP 1.99, HBA 9, HBD 2, PSA 104.07, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCN(C)CC4)nc3n2)cc1CO
InChIKey: XNSYUZDNEFRBTM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.57, ALogP 2.17, HBA 9, HBD 1, PSA 87.08, QED 0.61
Compound (SMILES): COCC(C)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1
InChIKey: WUWPSOSXPIEVLM-LYKKTTPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 453.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.86, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LSOIYQMAEOVIGQ-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(Cl)cc1
InChIKey: WTSJOZDFIVRLTA-RUDMXATFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCc1ccccc1
InChIKey: QQDGGVVFYXVOQK-DHZHZOJOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1O
InChIKey: XWIGBGGXYQBYPB-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(O)c1
InChIKey: OLGQLHIPIBDKPN-RMKNXTFCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1585.79 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1
InChIKey: MNOXESDMWKOCBB-XCVCLJGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: FCQCRGCQYBHIKM-DHZHZOJOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: GVKCJQMPJDFTJX-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1659.85 nM (pChEMBL 5.78000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: NAWGIDSZZLHVGD-NYYWCZLTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: HKSVMOLUXTUBKV-DHZHZOJOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: JKVBUPKDMBQGAH-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1685.93 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: JKPCWPAVEKIDRM-IZZDOVSWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1F
InChIKey: MEZDZNCLUJMWCO-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(F)c1
InChIKey: NFRVALKAEKTXJW-RMKNXTFCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1628.58 nM (pChEMBL 5.789999961853027)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(F)cc1
InChIKey: MMEMOVPZWOUUDC-XCVCLJGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Cl
InChIKey: SWSHUSNBFAYRJI-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(Cl)cc1
InChIKey: ISQOWKBSJWNQFE-XCVCLJGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)NCc1ccccc1
InChIKey: MPWRITRYGLHZBT-VAWYXSNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 237.3, ALogP 3.02, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1O
InChIKey: CYJJBQPBDGQQFZ-ZHACJKMWSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-based thermal shift assay
Measurement: Ki = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(O)c1
InChIKey: IIFFDQOHESPFOL-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1796.72 nM (pChEMBL 5.75)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RMBQQMJNYKVGEL-VAWYXSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: GVTLFGJNTIRUEG-ZHACJKMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1976.83 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: WEMJCDDYUBVWRB-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: VHCQQXKZAMLIPM-VAWYXSNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: BZTAHBIRTCNRAW-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 12690 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(F)c1
InChIKey: SQJXVMSLVGLGQR-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1910.47 nM (pChEMBL 5.71999979019165)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIKey: FSGUMUYMSDYGOB-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1
InChIKey: BXDHXEGLUPHJCL-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCc1ccccc1
InChIKey: ZGEIJYNGFAYBLZ-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCc1ccccc1
InChIKey: KOHQEJQWHDVMAG-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 267.33, ALogP 2.76, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1O
InChIKey: YFNMOUZZAUENGW-CMDGGOBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(O)c1
InChIKey: GMZUXMRGXGHDIM-BQYQJAHWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1561.56 nM (pChEMBL 5.809999942779541)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCN
InChIKey: LLXFRSWPKMGMGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.25, ALogP -1.33, HBA 7, HBD 5, PSA 157.54, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AQRJWLZVYNLHSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 261.25, ALogP 0.02, HBA 7, HBD 4, PSA 180.28, QED 0.2
Compound (SMILES): Cn1cnc2c(NC(=N)N)ncnc21
InChIKey: NECSZQJTCBFYIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.2, ALogP -0.33, HBA 5, HBD 3, PSA 105.5, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(N)nc(N)nc21
InChIKey: GHWBEQGSJDSRJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 192.23, ALogP 0.57, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): CCn1cnc2c(N)nc(N)nc21
InChIKey: FDBDETBIRVYJIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.2, ALogP 0.01, HBA 6, HBD 2, PSA 95.64, QED 0.64
Compound (SMILES): CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-]
InChIKey: BTIZUQOCTJSNPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.27, ALogP 0.78, HBA 7, HBD 1, PSA 121.62, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCO)nc21
InChIKey: HJEIDUSHVZUKTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.32, ALogP 0.12, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCO)nc21
InChIKey: UCVJJUUVYWUKLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.35, ALogP 0.51, HBA 7, HBD 5, PSA 137.76, QED 0.3
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCCCCO)nc21
InChIKey: HWHOHSMCVZSDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.43, ALogP 1.68, HBA 7, HBD 5, PSA 137.76, QED 0.27
Compound (SMILES): CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NC3CC3)nc21
InChIKey: AOFAENYLJJMMGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.33, ALogP 1.29, HBA 6, HBD 4, PSA 117.53, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.Cl
InChIKey: KQWGFMBXFYEBOK-JSSVAETHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2nn[nH]c12
InChIKey: OEUDGDKDYOXFHU-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 627.79, ALogP 3.88, HBA 6, HBD 3, PSA 129.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Br)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: WSIDSJAOLGDFPK-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUIONSFUCOPZLD-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): N#Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2oc(=O)[nH]c12
InChIKey: CYSYJTDVKKBUGF-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 654.77, ALogP 3.6, HBA 7, HBD 3, PSA 158.02, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1cc(I)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RCQSJUJRWTWZNW-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 755.66, ALogP 4.34, HBA 6, HBD 3, PSA 134.23, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BEZLXEJGNUZTPC-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc(Cl)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: IGMSWNYDGFNYAI-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(Cl)c2cn[nH]c12
InChIKey: AOBPSENKFBJNAZ-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 661.25, ALogP 5.13, HBA 5, HBD 3, PSA 116.91, QED 0.34
Compound (SMILES): CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)n[nH]c12
InChIKey: BMBUNRAVRJCKBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 654.86, ALogP 5.04, HBA 5, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): CC(C)c1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: NFKNHAHXAMZIFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 654.86, ALogP 5.3, HBA 5, HBD 3, PSA 116.91, QED 0.32
Compound (SMILES): CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: WZSCJOMKGFGYAC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 640.83, ALogP 4.74, HBA 5, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): O=C(NC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RHWMJBIOLRHWNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 647.22, ALogP 4.83, HBA 5, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): Cc1cc(C[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: OYZXLODRFPWHAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 108.97 nM (pChEMBL 6.960000038146973)
Descriptors: MW 639.29, ALogP 11.42, HBA 4, HBD 1, PSA 42.74, QED 0.13
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LCSSDHOWSYPALV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 622.83, ALogP 10.9, HBA 4, HBD 1, PSA 42.74, QED 0.13
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SNSRJILUVKITFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 82.34 nM (pChEMBL 7.079999923706055)
Descriptors: MW 634.87, ALogP 10.77, HBA 5, HBD 1, PSA 51.97, QED 0.12
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AQCJSBBLYQCNCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 30.47 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.85, ALogP 10.64, HBA 5, HBD 1, PSA 66.53, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LPNIWAZQMCVPCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 120.13 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.84, ALogP 10.67, HBA 6, HBD 1, PSA 85.88, QED 0.07
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)n(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2-c2ccccc2)cc1
InChIKey: VRPRFMSKPPZJFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 92.42 nM (pChEMBL 7.03000020980835)
Descriptors: MW 590.81, ALogP 10.37, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: CTKVSMROPKAEKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 37.57 nM (pChEMBL 7.420000076293945)
Descriptors: MW 625.26, ALogP 11.03, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XHZBLSBIPISEOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 67.31 nM (pChEMBL 7.170000076293945)
Descriptors: MW 608.81, ALogP 10.51, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)c(Cl)c(C)nc12
InChIKey: BUBWNPVAHSPEIT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 55.36 nM (pChEMBL 7.260000228881836)
Descriptors: MW 400.91, ALogP 4.09, HBA 5, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OCCF)cc3)c(CC(=O)N(CC)CC)c2n1
InChIKey: YGSRSVCZJQFQML-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 426.54, ALogP 4.28, HBA 5, HBD 0, PSA 59.73, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C(C)C)cc(C(C)C)nc12
InChIKey: RLABKQHBOHPXKO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.59, ALogP 5.4, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)c(C)c(C)nc12
InChIKey: GWRUTTKVUAZWJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 83.04 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.51, ALogP 4.08, HBA 5, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): CCc1c(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OCCF)cc3)nn2c1C
InChIKey: ISUSDBGNIVURMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 276.79 nM (pChEMBL 6.559999942779541)
Descriptors: MW 426.54, ALogP 4.33, HBA 5, HBD 0, PSA 59.73, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)c(CC(C)=O)c(C)nc12
InChIKey: ODVILSBFDILHJF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 251.79 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.55, ALogP 3.9, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)c(Cl)c(C)nc12
InChIKey: BSISSUNJPDLZBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 67.86 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.93, ALogP 4.43, HBA 5, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)CC)c2n1
InChIKey: URABXQFDHFUUOT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 394.52, ALogP 3.94, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C(C)C)cc(C(C)C)nc12
InChIKey: RSGPEJMEBYSPAK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.57, ALogP 5.06, HBA 5, HBD 0, PSA 59.73, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)c(C)c(C)nc12
InChIKey: WKNNHXFPLGDOAW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 93.75 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.49, ALogP 3.74, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCc1c(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OC)cc3)nn2c1C
InChIKey: COTFRSGDEBGXHJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 157.14 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.52, ALogP 4, HBA 5, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)c(CC(C)=O)c(C)nc12
InChIKey: YKIIGJHKGIGANO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 200.89 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.53, ALogP 3.56, HBA 6, HBD 0, PSA 76.8, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIKey: KITQCDYKGBCTSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.48, ALogP 5.18, HBA 5, HBD 0, PSA 55.74, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1
InChIKey: SBQJOSKLQDHQPJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 389.51, ALogP 5.24, HBA 6, HBD 0, PSA 55.74, QED 0.33
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIKey: PEXROWPXPWDGOH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 441.6, ALogP 6.08, HBA 5, HBD 0, PSA 55.74, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: JPHXRBBVGFUTIU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 363.49, ALogP 4.91, HBA 5, HBD 0, PSA 55.74, QED 0.6