lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H]2CC[C@H](OCc3ccccc3)C[C@@H]21
InChIKey: XJBIRLCXDMVDOD-JYJNAYRXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 8299 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: XKQSVMYEIWRJRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2cccnc2)cc1
InChIKey: ZGLJYEZERNATQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.59, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: OFFQILYITMDIRE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIKey: AXZSAKUZOYELBQ-UWVGGRQHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 167.25, ALogP 1.43, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): CO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIKey: AXZSAKUZOYELBQ-UWVGGRQHSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 167.25, ALogP 1.43, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: FTVNKVXRXIRGTC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant C-terminal His-tagged full length human HDAC3/NcoR2 complex expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293T cells by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of 100 uM ACh-induced current by two electrode-electrophysiology method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of 1 mM ACh-induced current by two electrode-electrophysiology method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of 100 uM ACh-induced current by two electrode-electrophysiology method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to human full length PRMT5-MEP50 complex by Surface plasmon resonance method
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells using full length histone H4 substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): O=C(c1ccc(Oc2nccnc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: MRMLYEPTQBRISE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 400.44, ALogP 4.27, HBA 6, HBD 1, PSA 89.99, QED 0.5
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: NQQHFVCQMJVYTB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 399.45, ALogP 4.88, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.49, ALogP 4.1, HBA 6, HBD 1, PSA 101.07, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: AKOCZUMLNYFJPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 1, PSA 88.18, QED 0.45