lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: ZSHXWEIQLMBKTH-FQEVSTJZSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 335.45, ALogP 4.45, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(C(C)C)n2)o1
InChIKey: DLQORZCPFGRCDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.4, ALogP 3.49, HBA 5, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1ccc(COc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: HHJYFJGRTMWIMW-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.5, ALogP 6.14, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IXFAJVJBLAGTDS-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.5, ALogP 6.14, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: XFXHMSATEXGCHY-VQTJNVASSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CNc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1
InChIKey: HBWXRCCGCWQONM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.36, ALogP 2.41, HBA 6, HBD 2, PSA 92.94, QED 0.75
Compound (SMILES): CNCCC1c2ccccc2Cc2ccccc21
InChIKey: PVWQFOKNAQZORV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 237.35, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): O=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: CUWDWCVTMUTFJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 4.14, HBA 4, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: AIAVVLSHFBZLKB-QUCCMNQESA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.03, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1
InChIKey: QSZUYZGRKRZVOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.36, ALogP 1.77, HBA 7, HBD 2, PSA 111.86, QED 0.74
Compound (SMILES): CCCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1
InChIKey: PAFRDJZWUBUWJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 340.39, ALogP 2.16, HBA 7, HBD 2, PSA 111.86, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3nccn3C(C)C)nc(N)n2)o1
InChIKey: FOBLNBXDRQYXQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 2, PSA 111.86, QED 0.74
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnc3)ccc1/C=C/C(=O)O)O2
InChIKey: RUCOQAKDGFQSIK-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.57, ALogP 5.21, HBA 6, HBD 2, PSA 93.81, QED 0.43
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccccc1/C=C/C(=O)O)O2
InChIKey: FFXXDYJVLLGASF-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.48, ALogP 4.97, HBA 4, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: WUSLPNBZMRDEEB-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.5, ALogP 6.15, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2cccs2)cc1OCCc1ccc2ccccc2c1
InChIKey: XGKGVJIBKHFKMF-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.53, ALogP 6.21, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1
InChIKey: QWDUETPFSXAGIR-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.64, ALogP 4.76, HBA 5, HBD 3, PSA 94.56, QED 0.39
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: RJFWKMUAMBANKC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.67, ALogP 5.07, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: OPEFUTCWWOFWSN-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 530.67, ALogP 4.77, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-SANMLTNESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-AREMUKBSSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 6912 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.58
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: MVNKQGSBHALAEG-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat brain alpha4beta2 nAChR
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.58
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36