lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WQHRAVBJPWIOHD-HXTPHCHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 630.86, ALogP 5.59, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5(C)COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZRNQAPJEMYAJAU-WNDZHEIDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 630.86, ALogP 5.45, HBA 8, HBD 2, PSA 111.52, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ADEXAGRPHPXQOA-CRQKGUJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.85, ALogP 4.78, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(N)=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VOEVNFYRRKUCQW-CMGAIDLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.79, ALogP 4.97, HBA 7, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: IYEWIEAKRHUTAE-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 646.91, ALogP 5.16, HBA 8, HBD 3, PSA 117.56, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CLQTYKXWJKUYKB-SRGPBANPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 688.95, ALogP 4.93, HBA 9, HBD 3, PSA 126.79, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XABTYBSTLOKOCD-VSCFOBSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.88, ALogP 6.15, HBA 7, HBD 3, PSA 114.32, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HDJKSUNOHCJNFE-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 631.85, ALogP 5, HBA 8, HBD 3, PSA 123.55, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WJDXJOKVLJQAJJ-RMPZTWHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 666.9, ALogP 6.19, HBA 8, HBD 3, PSA 127.21, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LGFALOFZNXWHOT-HKDSXSIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.82, ALogP 4.68, HBA 8, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(cc1C(=O)NC[C@H](NS(=O)(=O)c1c(Cl)sc(Cl)c1Br)C(=O)OC(C)(C)C)CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIKey: CYSWDCPZOPRRBM-DEOSSOPVSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity preincubated for 1 hr followed by DNA addition measured after 15 mins by electrophoretic mobility shift assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 895.72, ALogP 5.87, HBA 10, HBD 3, PSA 180.52, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1
InChIKey: AARUNXNNAZIAQK-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.43, ALogP 4.42, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: YPPNLSKYXDXQGD-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.89, ALogP 4.89, HBA 9, HBD 1, PSA 116.55, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: CJGCLILUEYOGAO-FNRPHRCSSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-FOS/AP1 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1033.15
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: RNEIELQAKVEVTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.43, ALogP 5.94, HBA 5, HBD 1, PSA 64.72, QED 0.4
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c(OC)c1O
InChIKey: HLJNRECMYVCUOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.46, ALogP 5.95, HBA 6, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: CXJOQMWNIQGRAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 332.36, ALogP 4.1, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): CCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: WYMMXVHLOHGELE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 346.39, ALogP 4.49, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): NCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: SWNBYQVQSCLRML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.37, ALogP 3.04, HBA 5, HBD 3, PSA 101.38, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)C2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIKey: NNFJPOSVDKIWPO-YCVRLFFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.86, ALogP 3.69, HBA 10, HBD 4, PSA 144.14, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIKey: OUPXWURRUWNHAI-VOHAQJJLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.84, ALogP 2.76, HBA 9, HBD 6, PSA 149.07, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: GPCUPPYXWHZAEB-IAQAIFAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.81, ALogP 4.37, HBA 8, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: BAUZJPNZCDKMMK-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WQHRAVBJPWIOHD-HXTPHCHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 630.86, ALogP 5.59, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5(C)COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZRNQAPJEMYAJAU-WNDZHEIDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 630.86, ALogP 5.45, HBA 8, HBD 2, PSA 111.52, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ADEXAGRPHPXQOA-CRQKGUJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.85, ALogP 4.78, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(N)=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VOEVNFYRRKUCQW-CMGAIDLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.79, ALogP 4.97, HBA 7, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: IYEWIEAKRHUTAE-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 646.91, ALogP 5.16, HBA 8, HBD 3, PSA 117.56, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CLQTYKXWJKUYKB-SRGPBANPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 688.95, ALogP 4.93, HBA 9, HBD 3, PSA 126.79, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XABTYBSTLOKOCD-VSCFOBSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.88, ALogP 6.15, HBA 7, HBD 3, PSA 114.32, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HDJKSUNOHCJNFE-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 631.85, ALogP 5, HBA 8, HBD 3, PSA 123.55, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WJDXJOKVLJQAJJ-RMPZTWHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 666.9, ALogP 6.19, HBA 8, HBD 3, PSA 127.21, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LGFALOFZNXWHOT-HKDSXSIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.82, ALogP 4.68, HBA 8, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22