lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: XAWLMFFLUSASPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.29, ALogP 2.78, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: IZSDHGXDTMEXJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.31, ALogP 4.03, HBA 7, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: ZUZPKPRXZFEGST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: JGXLVHIJLDKGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.46, ALogP 2.83, HBA 8, HBD 0, PSA 64.66, QED 0.58
Compound (SMILES): Cc1c(Cn2c(C3CC3)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PDMGPKZGKAXAHK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.43, ALogP 2.98, HBA 7, HBD 0, PSA 64.66, QED 0.63
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: PWCCAWLTAYDKPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.42, ALogP 2.8, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)c(O)c1
InChIKey: IKIKUZDXDWLMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.81, ALogP 4.4, HBA 6, HBD 1, PSA 68.38, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)c(O)c1
InChIKey: QWTQLHKDIOGSAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 18970 nM (pChEMBL 4.71999979019165)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccc(F)cc3)o2)c(O)c1
InChIKey: SZVWTOUGWSUZSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc([N+](=O)[O-])c3)o2)c(O)c1
InChIKey: NTBVVOZCDZFZAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 29730 nM (pChEMBL 4.53000020980835)
Descriptors: MW 359.36, ALogP 3.65, HBA 8, HBD 1, PSA 111.52, QED 0.4
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIKey: UTTKPRISWKRTNJ-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.81, ALogP 3.24, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: FDRLQAARBPYKTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.49, ALogP 3.21, HBA 8, HBD 0, PSA 64.66, QED 0.57
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC
InChIKey: WMOYUNWNZFLZJG-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Binding affinity to mouse CCR5
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 565.64, ALogP 3.63, HBA 5, HBD 6, PSA 131.59, QED 0.22
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc(C)cc3O)o2)c1
InChIKey: BHRLIDKUADGDQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)c(O)c1
InChIKey: PEAJWCWLCZSBMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 25560 nM (pChEMBL 4.590000152587891)
Descriptors: MW 343.36, ALogP 3.95, HBA 7, HBD 1, PSA 102.29, QED 0.42
Compound (SMILES): O=c1c2ccccc2sc2cc(O)cc(O)c12
InChIKey: TVQVSLHCXYDJAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.27, ALogP 2.83, HBA 4, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: JVELXRPQMVXDDP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN(CC(=O)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWFYBAMREXCQRG-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WHRWTQQPTZHXRY-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.22, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: DHHGEOKAXUKQCM-ZBLYBZFDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 498.56, ALogP 4.98, HBA 4, HBD 2, PSA 87.32, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: KKOSHWJEFBAPQK-IBVKSMDESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 484.53, ALogP 4.91, HBA 4, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIKey: PLUJPPMSHJDKIV-RLWLMLJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.55, ALogP 4.31, HBA 6, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-IBVKSMDESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 7367 nM (pChEMBL 5.130000114440918)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-FNZWTVRRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIKey: ZSGNXVFMAMFAQY-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometry analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.33, ALogP 2.68, HBA 3, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1
InChIKey: YVPVVMYVUCYNPA-IBVKSMDESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 = 20325 nM (pChEMBL 4.690000057220459)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1nccn1
InChIKey: ACUYMTWKMROFBQ-IBVKSMDESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: TZGJSWWPNARXQC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZMFNTPVSIPZVIG-DJYVFMJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1092.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IEULMAYACOSTJL-BJUYJEDOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1088.43
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BFCGFUNQWHAMEE-YKORCUBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 861.1, ALogP 7.05, HBA 6, HBD 5, PSA 153.7, QED 0.03
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YKCNMCSQOOEJHB-BDHQKZEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 857.1, ALogP 7.14, HBA 7, HBD 5, PSA 162.93, QED 0.03
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.66, ALogP 5.47, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIKey: UTTKPRISWKRTNJ-ZDUSSCGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.81, ALogP 3.24, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LAXSARIODJAIOF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.4, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIKey: NKZYHNDTZFSDJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.38, ALogP 4.14, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): COc1cc(C(=O)N[C@H]2COc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: NACOKEPGPVIORY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.84, ALogP 3.71, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: UQOAIOXRQHVEGJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.47, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3ccccc3n2)CC1
InChIKey: CZQZJMIYJDYTFZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.55, ALogP 4.39, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WVCVWOPBLAPLQC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.47, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BFCGFUNQWHAMEE-YKORCUBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 861.1, ALogP 7.05, HBA 6, HBD 5, PSA 153.7, QED 0.03
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69