lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(OCCO)cn3)ccc2F)CCSC(N)=N1
InChIKey: HZLSLHLRACBAAN-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.47, ALogP 2.51, HBA 7, HBD 3, PSA 109.83, QED 0.68
Compound (SMILES): COc1nc(Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)nc(OC)n1
InChIKey: JNCHNPPRMGKURQ-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.43, ALogP 2.44, HBA 9, HBD 2, PSA 107.54, QED 0.82
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-c4ccco4)cn3)ccc2F)CCSC(N)=N1
InChIKey: DDUHVQZYSCUFKU-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.46, ALogP 3.79, HBA 7, HBD 2, PSA 106.4, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(Cl)cn2)cc1C1(C)CCSC(N)=N1
InChIKey: KFZBNXGVAUKQLR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.89, ALogP 3.36, HBA 6, HBD 2, PSA 93.26, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)COc3ccccc3O)ccc2F)CCSC(N)=N1
InChIKey: RSDWHUIXYKSYEX-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 389.45, ALogP 3.22, HBA 6, HBD 3, PSA 96.94, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(NC(=O)CCc3cccc(N)c3)ccc2F)CCSC(N)=N1
InChIKey: XUWVTMJPPLBZJZ-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 386.5, ALogP 3.65, HBA 5, HBD 3, PSA 93.5, QED 0.68
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)nc(N)n1
InChIKey: GKBNHMWTJISSGH-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.54, ALogP 2.9, HBA 8, HBD 3, PSA 119.28, QED 0.5
Compound (SMILES): C[C@@]1(c2cc(NC(=O)CSc3nccc(O)n3)ccc2F)CCSC(N)=N1
InChIKey: OPSUNBGKOLQZFQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.5, ALogP 2.72, HBA 8, HBD 3, PSA 113.49, QED 0.52
Compound (SMILES): COCCOCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: UVKZKADKAZXAFM-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.54, ALogP 2.58, HBA 9, HBD 2, PSA 120.95, QED 0.52
Compound (SMILES): Cc1cn2cc(C(=O)Nc3ccc(F)c([C@]4(C)CCSC(N)=N4)c3)ncc2n1
InChIKey: YCMKBHZLNZFGCA-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.47, ALogP 3.1, HBA 7, HBD 2, PSA 97.67, QED 0.71
Compound (SMILES): CC1(C)C[C@@](C)(c2cc(NC(=O)c3ncccc3F)ccn2)N=C(N)S1
InChIKey: YDJXVZIDQIWZQL-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.46, ALogP 3.31, HBA 6, HBD 2, PSA 93.26, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncccc3F)ccc2F)N=C(N)SCC1(F)F
InChIKey: MNIBPWROZYODMC-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.39, ALogP 3.52, HBA 5, HBD 2, PSA 80.37, QED 0.78
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)cn1
InChIKey: CRPLGCKZUCPADZ-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.41, ALogP 3.09, HBA 6, HBD 2, PSA 93.26, QED 0.83
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)co1
InChIKey: AYYBFTWPIBNTMS-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.38, ALogP 3.29, HBA 6, HBD 2, PSA 93.51, QED 0.85
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)nc1
InChIKey: HZVDYOJJNKICNT-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 436.5, ALogP 4.73, HBA 5, HBD 2, PSA 80.37, QED 0.69
Compound (SMILES): C[C@@]1(c2cc(Nc3ncc4ccccn34)ccc2F)CCSC(N)=N1
InChIKey: DBIAUUFKVHYVFU-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.44, ALogP 3.88, HBA 6, HBD 2, PSA 67.71, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3coc(C(F)(F)F)n3)ccc2F)CCSC(N)=N1
InChIKey: PTTRJWDXRYWTSV-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.37, ALogP 3.75, HBA 6, HBD 2, PSA 93.51, QED 0.76
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC34CC4)c2)cn1
InChIKey: NOGGMIQGUZFIDD-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 3.23, HBA 6, HBD 2, PSA 93.26, QED 0.85
Compound (SMILES): COc1ncc(NC(=O)c2cnc(C)cn2)cc1[C@]1(C)CCSC(N)=N1
InChIKey: NRKGBPFDYGIPKB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.45, ALogP 2.11, HBA 8, HBD 2, PSA 115.38, QED 0.84
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3=O)c2)cn1
InChIKey: ZUARGEIOHVXBSK-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.41, ALogP 1.72, HBA 8, HBD 2, PSA 119.56, QED 0.82
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(NCC#N)cn3)ccc2F)CCSC(N)=N1
InChIKey: BWYAUCXINZEEKF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.46, ALogP 2.47, HBA 8, HBD 3, PSA 129.08, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(NCC(F)(F)F)cn3)ccc2F)CCSC(N)=N1
InChIKey: YTISVJNOJAZCLS-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.44, ALogP 3.51, HBA 7, HBD 3, PSA 105.29, QED 0.61
Compound (SMILES): CC1(c2cccc(/N=C(\NO)c3ncc(Cl)cc3Cl)c2)CCSC(N)=N1
InChIKey: LELYAHUIUXBTCM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 410.33, ALogP 4.11, HBA 6, HBD 3, PSA 95.89, QED 0.4
Compound (SMILES): CCSc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: BMAIEHAATLKYFE-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.53, ALogP 3.51, HBA 7, HBD 2, PSA 93.26, QED 0.76
Compound (SMILES): C[C@@]1(c2cc(NC(=O)CCc3ccc(O)c(O)c3)ccc2F)CCSC(N)=N1
InChIKey: RJOUNGIYOAZIGM-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.48, ALogP 3.48, HBA 6, HBD 4, PSA 107.94, QED 0.57
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: PFTIAJNVYBMLPN-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.44, ALogP 1.44, HBA 7, HBD 1, PSA 96.94, QED 0.84
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: BEGOBRNYXOMFHQ-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.44, ALogP 1.6, HBA 6, HBD 1, PSA 87.71, QED 0.87
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(OC)c1F
InChIKey: QSASCCWLAFUFLW-RNODOKPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.44, ALogP 1.31, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl
InChIKey: ROYCEFARUPDTED-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.91, ALogP 2.43, HBA 6, HBD 1, PSA 87.71, QED 0.84
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(C)c1F
InChIKey: ITPNKZFHSOFLSJ-APBUJDDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(OC)c1F
InChIKey: ZSPKUYMLTMTYIK-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 436.39, ALogP 1.03, HBA 8, HBD 1, PSA 106.17, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(OC)c1F
InChIKey: YKTCVVUFQFHGJT-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.39, ALogP 1.03, HBA 8, HBD 1, PSA 106.17, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: CYEJSPJMRTVXJN-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.42, ALogP 1.05, HBA 7, HBD 1, PSA 96.94, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cc(F)cc3F)C2)nc(C)c1F
InChIKey: HSJXPRRTZVPZMV-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.73
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(C#N)c3)C2)nc(C2CC2)c1F
InChIKey: WBMPVZVSGVQMJZ-KSFYIVLOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.46, ALogP 1.79, HBA 7, HBD 1, PSA 111.5, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3F)C2)nc(C)c1F
InChIKey: NBQUUPYPQVTUSJ-HXPMCKFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: VUVKLOMPJFHDFF-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3F)C2)nc(C)c1Cl
InChIKey: VWBOQEDMLQMYHY-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.86, ALogP 1.7, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C2CC2)c1Cl
InChIKey: ZHZQDOHUWJQPHD-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.89, ALogP 2.41, HBA 7, HBD 1, PSA 96.94, QED 0.75
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3Cl)C2)nc(C)c1F
InChIKey: BDAWWEDGYKGFDO-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.85, ALogP 1.84, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C2CC2)c1F
InChIKey: WZXBTJNJZKMPFJ-LHSJRXKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 428.44, ALogP 1.76, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(OC)c1F
InChIKey: RERJADICXSVIRE-WVDJIFEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 452.41, ALogP 1.72, HBA 7, HBD 1, PSA 96.94, QED 0.56
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: YBVHFBKWEBEMKU-IFXJQAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 368.42, ALogP 1.35, HBA 6, HBD 1, PSA 87.71, QED 0.86
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(OC)c1F
InChIKey: JYMQUHNXWJFFIJ-RNODOKPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 414.44, ALogP 1.14, HBA 8, HBD 1, PSA 106.17, QED 0.78
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1F
InChIKey: QPFLJCORUPCHJG-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.45, ALogP 1.92, HBA 6, HBD 1, PSA 87.71, QED 0.86
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl
InChIKey: UREFRLNGLNBSHS-OYHNWAKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.94, ALogP 2.69, HBA 6, HBD 1, PSA 87.71, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F
InChIKey: NAPJKGYDRZMCMA-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 418.4, ALogP 0.89, HBA 8, HBD 1, PSA 106.17, QED 0.79
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: GAZBIPNILRNLMO-IFXJQAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.41, ALogP 1.49, HBA 6, HBD 1, PSA 87.71, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cc(F)c(F)c3F)C2)nc(C)c1F
InChIKey: RQQNLWISWSTQLK-RLBGWGEZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.38, ALogP 1.61, HBA 7, HBD 1, PSA 96.94, QED 0.43
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F
InChIKey: LJWWCLWNCWALEC-RNODOKPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 416.43, ALogP 1.44, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(OC)c1F
InChIKey: BMSLJUWQDAAICW-FKIZINRSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.42, ALogP 1.58, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(OC)c1F
InChIKey: VPIGILKZCIYGRP-FKIZINRSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.42, ALogP 1.58, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(Cl)c3)C2)nc(C)c1F
InChIKey: ALIDVRWRXLUICR-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.86, ALogP 1.7, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1F
InChIKey: YJTNCACNJPPCAZ-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.43, ALogP 1.9, HBA 7, HBD 1, PSA 96.94, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1Cl
InChIKey: IZPZFKYSOPTHAX-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.89, ALogP 2.41, HBA 7, HBD 1, PSA 96.94, QED 0.75
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(C#N)c3)C2)nc(C)c1F
InChIKey: ZCEVKFOAMRRGNE-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.43, ALogP 0.92, HBA 8, HBD 1, PSA 120.73, QED 0.8
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1F
InChIKey: AXQBAQGPJGIEPA-LHSJRXKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.43, ALogP 2.2, HBA 6, HBD 1, PSA 87.71, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C2CC2)c1F
InChIKey: PJKIIGJWCYFDPJ-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.43, ALogP 1.9, HBA 7, HBD 1, PSA 96.94, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)c(Cl)c3F)C2)nc(C)c1F
InChIKey: ORQCMGPTGLLMAF-APBUJDDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 454.84, ALogP 1.98, HBA 7, HBD 1, PSA 96.94, QED 0.71
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F
InChIKey: VRRVVCOABSEJKG-UGZDLDLSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C(F)(F)F)c1F
InChIKey: GGBFCIDHKFDBIK-XTZNXHDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.37, ALogP 2.04, HBA 7, HBD 1, PSA 96.94, QED 0.68
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C(C)(F)F)c1F
InChIKey: VFJDOBFYHZNINF-PRWKNARSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.4, ALogP 2.13, HBA 7, HBD 1, PSA 96.94, QED 0.69
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(CO)c1F
InChIKey: XRSXOJBUXUSELV-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.39, ALogP 0.51, HBA 8, HBD 2, PSA 117.17, QED 0.72
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(F)ccc3Cl)C2)nc(C)c1F
InChIKey: GPGKIYIQXOQZPN-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.85, ALogP 2.05, HBA 6, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(Cl)ccc3F)C2)nc(C)c1F
InChIKey: YORCINGINNFUQC-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.85, ALogP 2.05, HBA 6, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(Sc2ccccc2)cc1
InChIKey: MXGCJHXETKTHTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.48, ALogP 3.66, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1)OC1C2CCN(CC2)C1Cc1cccnc1
InChIKey: PMTJTOSHJSYWNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1
InChIKey: RUHFKYBMZVVZRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.59, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)C(F)(F)F)cc3)NC(=O)NC1=O)C2
InChIKey: JQKBKFPSZFKMLG-LMNIDFBRSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.306 nM (pChEMBL 9.510000228881836)
Descriptors: MW 472.42, ALogP 1.84, HBA 5, HBD 3, PSA 113.76, QED 0.46
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: GJNUYPRSINEEDI-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.349 nM (pChEMBL 9.460000038146973)
Descriptors: MW 449.4, ALogP 0.59, HBA 5, HBD 4, PSA 136.39, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: NKSBXHIDWFDHKE-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0521 nM (pChEMBL 10.279999732971191)
Descriptors: MW 449.4, ALogP 0.59, HBA 5, HBD 4, PSA 136.39, QED 0.34
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: LITZWIRLAPNJMW-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 467.39, ALogP 0.73, HBA 5, HBD 4, PSA 136.39, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIKey: WWACVARGRGARLP-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 459.46, ALogP 1.26, HBA 5, HBD 3, PSA 120.08, QED 0.47
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIKey: LFLMYHYALFHVBP-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 477.45, ALogP 1.4, HBA 5, HBD 3, PSA 120.08, QED 0.46
Compound (SMILES): O=C1NC(=O)[C@](C#Cc2cccnc2)(CN2Cc3ccc(I)cc3C2=O)N1
InChIKey: PLRQMLGGHVGNLG-IBGZPJMESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.24, ALogP 1.27, HBA 4, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@]2(C#Cc4cccnc4)NC(=O)NC2=O)C3)cn1
InChIKey: SPFZYFGGFOBYLL-QHCPKHFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.44, ALogP 1.07, HBA 6, HBD 2, PSA 109.22, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@@]2(C#Cc4cccnc4)NC(=O)NC2=O)C3)cn1
InChIKey: SPFZYFGGFOBYLL-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.44, ALogP 1.07, HBA 6, HBD 2, PSA 109.22, QED 0.48
Compound (SMILES): CSc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: OXSAFTOGQDRQTH-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 392.44, ALogP 1.39, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: FTPWHFJTYZWOPY-ITCMONMYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.408 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.57, ALogP 1.66, HBA 6, HBD 3, PSA 111.21, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CCN(C)C)NC(=O)NC1=O)C2
InChIKey: HANQVDCLBVUIGH-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.521 nM (pChEMBL 9.279999732971191)
Descriptors: MW 501.55, ALogP 0.77, HBA 8, HBD 3, PSA 134.82, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4C)NC(=O)NC1=O)C2
InChIKey: FYIRGASZSQQNLR-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.477 nM (pChEMBL 9.319999694824219)
Descriptors: MW 444.45, ALogP 0.75, HBA 7, HBD 3, PSA 131.58, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)n(C)n4)cc3)NC(=O)NC1=O)C2
InChIKey: CJKFIQYSCFUFPA-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.271 nM (pChEMBL 9.569999694824219)
Descriptors: MW 470.49, ALogP 1.26, HBA 7, HBD 3, PSA 131.58, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)[nH]n4)cc3)NC(=O)NC1=O)C2
InChIKey: QWVJPWCHKKVNDF-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.419 nM (pChEMBL 9.380000114440918)
Descriptors: MW 456.46, ALogP 1.25, HBA 6, HBD 4, PSA 142.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(=O)[nH]n4C)NC(=O)NC1=O)C2
InChIKey: YYHHTNFLRDIRJO-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 445.44, ALogP 0.46, HBA 6, HBD 3, PSA 125.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH]n(C)c4c3)NC(=O)NC1=O)C2
InChIKey: BIVKESNWLPUQJF-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 445.44, ALogP 0.46, HBA 6, HBD 3, PSA 125.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: JYAFYSVNZMUUKS-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.237 nM (pChEMBL 9.619999885559082)
Descriptors: MW 431.41, ALogP 0.45, HBA 5, HBD 4, PSA 136.39, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2
InChIKey: XCEQFNMMPTYJEH-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.487 nM (pChEMBL 9.3100004196167)
Descriptors: MW 444.45, ALogP 0.75, HBA 7, HBD 3, PSA 131.58, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: NEXBICIFHWLETE-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.337 nM (pChEMBL 9.470000267028809)
Descriptors: MW 429.44, ALogP 1.47, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(CN(C)C)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: UBJYKIFHJAGJCE-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.325 nM (pChEMBL 9.489999771118164)
Descriptors: MW 472.51, ALogP 1.22, HBA 6, HBD 3, PSA 119.66, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(-c5ccncc5)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: WNNKWLPJIVJPIG-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.444 nM (pChEMBL 9.350000381469727)
Descriptors: MW 492.5, ALogP 2.22, HBA 6, HBD 3, PSA 129.31, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: OYOALWYHSLCCJW-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.349 nM (pChEMBL 9.460000038146973)
Descriptors: MW 473.53, ALogP 1.49, HBA 6, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(O)CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: OXDAXBUMKFQJHP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 474.52, ALogP 0.85, HBA 6, HBD 4, PSA 120, QED 0.39
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(O)CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: PABFXHQXSHPBJJ-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 492.51, ALogP 0.99, HBA 6, HBD 4, PSA 120, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(NC(=O)OC(C)(C)C)C4)cc3)NC(=O)NC1=O)C2
InChIKey: KWYPGPBYLJSFCV-WGAKKPHLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 620.68, ALogP 2.02, HBA 8, HBD 4, PSA 155.33, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(NC(=O)OC(C)(C)C)C4)cc3)NC(=O)NC1=O)C2
InChIKey: CIWKNCSUDGRQMY-YASXMZIQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 602.69, ALogP 1.88, HBA 8, HBD 4, PSA 155.33, QED 0.28
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(N)C4)cc3)NC(=O)NC1=O)C2
InChIKey: HNSMCDJIXYKFJL-HRYTWTRCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 520.57, ALogP 0.45, HBA 7, HBD 4, PSA 143.02, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(N)C4)cc3)NC(=O)NC1=O)C2
InChIKey: RIICPUAERNETRR-LTFVAXTNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 502.58, ALogP 0.31, HBA 7, HBD 4, PSA 143.02, QED 0.33
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: BOYUDLNZMZMOHE-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 477.5, ALogP 0.83, HBA 6, HBD 3, PSA 103.01, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(O)c(-c5cn[nH]c5)n4)c3)NC(=O)NC1=O)C2
InChIKey: ANBVSSFGMCMMDD-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 535.52, ALogP 1.83, HBA 8, HBD 4, PSA 162.43, QED 0.22
Compound (SMILES): CCN1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: XWTHLNYMIRYTKN-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.364 nM (pChEMBL 9.4399995803833)
Descriptors: MW 515.57, ALogP 1.06, HBA 6, HBD 2, PSA 111.29, QED 0.46