lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: VVLBSPGWVPREEL-INSVYWFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.08, ALogP 5.77, HBA 6, HBD 2, PSA 90.19, QED 0.42
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: JWGLCSXBTWWJLZ-IBYPIGCZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 536.12, ALogP 5.54, HBA 7, HBD 2, PSA 122.28, QED 0.3
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: RFCPKLOXWHSLMZ-MHTVFEQDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.01, ALogP 4.28, HBA 6, HBD 3, PSA 133.28, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: SPTLWHSXSJPVOM-XJABCFGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.8, ALogP 5.34, HBA 8, HBD 2, PSA 108.29, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: DVKNQGSRCVOOKS-LRQRDZAKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.77, ALogP 5.25, HBA 7, HBD 3, PSA 119.29, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: NJFSHYUYVDCQOH-HNNXBMFYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.05, ALogP 5.38, HBA 6, HBD 2, PSA 90.19, QED 0.48
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
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)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WTSBNULNQDAQLS-WYGYKLAHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.6, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWHOPGBLPQXRQI-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.53, ALogP 3.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BLMOPJSSNJGYSZ-MQPLVTADSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.5, ALogP 5.53, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YTWNKJVSXXMYMF-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.54, ALogP 5.28, HBA 3, HBD 1, PSA 86.06, QED 0.41
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: ZPPSBQVNGSDAFI-YRODCPSFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 460.66, ALogP 6.22, HBA 3, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DEVJQRDKXPFPPJ-JRARSMPTSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.69, ALogP 6.08, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IHWVNKFFPAUIBB-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BJUAIMKVAAEGKG-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.64, ALogP 5.6, HBA 3, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12.[I-]
InChIKey: YZLLFCNDIDNYIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12.[I-]
InChIKey: ZHNGKJKONMFCDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1O.[I-]
InChIKey: XQRTZCAMHDARLU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): COc1cc(Cn2cc(C[N+](C)(C)C)c3ccccc32)ccc1O.[I-]
InChIKey: ORESPHHOHJZDIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): C[n+]1cccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)c1.[I-].[I-]
InChIKey: DJAHMDFPFZRAPV-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 2.72, HBA 1, HBD 0, PSA 8.81, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YBAXKRDKUFOWOO-YYGHPHHLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABXCABAFMUGXHR-YAVATZFESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12.[I-]
InChIKey: YZLLFCNDIDNYIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12.[I-]
InChIKey: ZHNGKJKONMFCDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
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)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WTSBNULNQDAQLS-WYGYKLAHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.6, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWHOPGBLPQXRQI-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.53, ALogP 3.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BLMOPJSSNJGYSZ-MQPLVTADSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.5, ALogP 5.53, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YTWNKJVSXXMYMF-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.54, ALogP 5.28, HBA 3, HBD 1, PSA 86.06, QED 0.41
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: ZPPSBQVNGSDAFI-YRODCPSFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 460.66, ALogP 6.22, HBA 3, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DEVJQRDKXPFPPJ-JRARSMPTSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.69, ALogP 6.08, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IHWVNKFFPAUIBB-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BJUAIMKVAAEGKG-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.64, ALogP 5.6, HBA 3, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YBAXKRDKUFOWOO-YYGHPHHLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABXCABAFMUGXHR-YAVATZFESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
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)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
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)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
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)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): 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]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15