lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCCn4ccnc4)c23)cc1
InChIKey: JZVXAFREQFUEDW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 521.67, ALogP 6.73, HBA 7, HBD 1, PSA 68.35, QED 0.19
Compound (SMILES): CN1CCN(c2cccc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc23)CC1
InChIKey: RWBAALSQDXRHFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.93, ALogP 4.87, HBA 6, HBD 0, PSA 54.63, QED 0.45
Compound (SMILES): CC(C)N1CCN(C2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1
InChIKey: BEXPSWDCLXOHKK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.99, ALogP 4.98, HBA 6, HBD 0, PSA 54.63, QED 0.53
Compound (SMILES): CC1CC(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CC1C
InChIKey: OUUFVLURDMTSII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.08, ALogP 6.01, HBA 6, HBD 0, PSA 54.63, QED 0.41
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1
InChIKey: GPSVSZZDAKVKII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 509.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.86, QED 0.49
Compound (SMILES): Fc1ccccc1-c1nc(COc2ccc3c(c2)C(N2CCN(C4CCCC4)CC2)CC3)no1
InChIKey: JZTHVDIHEMBRBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.57, ALogP 5, HBA 6, HBD 0, PSA 54.63, QED 0.51
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1
InChIKey: WGLVWBKDRXWYBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.6, ALogP 4.36, HBA 7, HBD 1, PSA 74.86, QED 0.53
Compound (SMILES): OCC1(NCCCC2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CCCC1
InChIKey: YQSWBGWFQXIBPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.02, ALogP 5.67, HBA 6, HBD 2, PSA 80.41, QED 0.36
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccccc5F)n4)cc32)C1
InChIKey: RSMAUOLRSZMOCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.6, ALogP 5.36, HBA 6, HBD 1, PSA 71.62, QED 0.45
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4ccc(-c5ccccc5F)cn4)cc32)C1
InChIKey: WTXXDQPNIWXLNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.65, ALogP 6.37, HBA 4, HBD 1, PSA 45.59, QED 0.38
Compound (SMILES): CCN(Cc1cccc(OCc2noc(-c3ccccc3F)n2)c1)C1CCN(C2CC(C)C(C)C2)C1
InChIKey: SORMGDAGOZUFDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 492.64, ALogP 5.79, HBA 6, HBD 0, PSA 54.63, QED 0.38
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in brain membranes
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: SQWQWSORIRRKHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in brain membranes
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 463.24, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: UHXNRRQHOOUQNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in brain membranes
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.26, ALogP 3.45, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): COc1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: ROIAVNVAPGZKLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in brain membranes
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.29, ALogP 3.55, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): COc1ccccc1OC(c1ccc(I)s1)C1CNCCO1
InChIKey: TUMPGFWCYJFORL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in brain membranes
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.3, ALogP 3.47, HBA 5, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIKey: KDYVIORLSJSMTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonistic activity against vanilloid receptor 1 (TRPV1)
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 472.65, ALogP 4.43, HBA 5, HBD 3, PSA 79.82, QED 0.37
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: GIFJUNAMCWBYRP-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.45, ALogP 3.24, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: WLCAEXHUFPSPGJ-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.47, ALogP 2.64, HBA 3, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: UIIZCFCYQSHWAX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: CBUFQCLXNNQQNG-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: QILGSQJABZWEBZ-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: DMVIIJMQXBNBLF-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.91, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COc1ccc(OC(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1
InChIKey: MNVKIDPRYUGTTG-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.49, ALogP 2.65, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIKey: DCBFGNRLHATVPF-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.05, ALogP 4.82, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2
InChIKey: FWQHBEAXEAYWHI-OMBHASPYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.15, ALogP 3.81, HBA 6, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(-c4nnn[nH]4)cc1)(C3)C2
InChIKey: KGIDONLAXKMIKG-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.08, ALogP 4.31, HBA 6, HBD 3, PSA 121.89, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(S(N)(=O)=O)cc1)(C3)C2
InChIKey: AGDRECLEKQYTNN-RWLLMLSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.12, ALogP 3.77, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1cncs1)(C3)C2
InChIKey: IZDUDJSLGJQVDK-DBZHFTGUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.05, ALogP 4.58, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccncc1)(C3)C2
InChIKey: ACTSGYPIYRZKBB-FABQGSKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.02, ALogP 4.52, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCC(N)=O)(C3)C2
InChIKey: XFHOFUPMDXTOPP-JWAOMMGVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.96, ALogP 2.41, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CNC(=O)NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: RJTGWEXIFPHKQR-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.96, ALogP 3.26, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CO)(C3)C2
InChIKey: SPQSNGFEASBQGI-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.91, ALogP 3.8, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](COCC(=O)O)(C3)C2
InChIKey: ONHLADOANHWPPY-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.95, ALogP 3.91, HBA 4, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](c1nnn[nH]1)(C3)C2
InChIKey: SDLVFSDWSGBQTI-NXTHNAPESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.92, ALogP 3.41, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NS(C)(=O)=O)(C3)C2
InChIKey: DFKJAMPFYWCPQV-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469, ALogP 2.88, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: UTOUNDHZJFIVPK-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in AC29 cells by cell-based fluorescent assay system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.42, ALogP 3.72, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2ccccc2n1
InChIKey: VCRCXANKNYQHIW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.33, ALogP 2.6, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CN1CN(C)C2(CCN(C(=O)OCC3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O
InChIKey: HZAVUUXVJPCTKH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 611.11, ALogP 4.24, HBA 6, HBD 0, PSA 90.47, QED 0.5
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1
InChIKey: UTGTYKXGHNMKEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.99, ALogP 3.94, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): C[C@H]1CN(CC2CC2)CCN1C(=O)OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKYOUSJBAOMLEO-ZKOIANSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 582.11, ALogP 5.46, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: RISLSFBBDMOBFM-PXJZQJOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 659.16, ALogP 5.47, HBA 6, HBD 1, PSA 99.26, QED 0.38
Compound (SMILES): CN(c1ccccc1)C1CCN(C(=O)OCC2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QWKKERFWCBQVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 618.15, ALogP 6.64, HBA 5, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: ULTXWBYNFDFCHD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): CN1CN(C)C2(CCN(C(=O)OC3(C4CCCC(c5cc(F)cc(F)c5)N4S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)C1=O
InChIKey: BIIRTFGVDKBXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 637.15, ALogP 4.77, HBA 6, HBD 0, PSA 90.47, QED 0.47
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(C2CCCCC2)CC1
InChIKey: OQRTUCNCZGBLPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: LOQBCMGMKAMTGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): C[C@H]1CN(CC2CC2)CCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZIDJCKAKCGREPA-FMJDMSIASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 608.15, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: VOQKFRKBIAKGJR-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 685.19, ALogP 6, HBA 6, HBD 1, PSA 99.26, QED 0.34
Compound (SMILES): CN(c1ccccc1)C1CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: RTDAILOKMDUKFG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 626.19, ALogP 7.03, HBA 5, HBD 0, PSA 70.16, QED 0.28
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(C2CC2)CC1
InChIKey: CCEXTQUWIPKZIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 577.12, ALogP 5.67, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: APDXGFXHWZTIAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 579.13, ALogP 6.06, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCC(F)(F)CC2)CC1
InChIKey: HSJXMFJMCVMAKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 640.17, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIKey: GAQORKDLFMWTDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 630.23, ALogP 6.91, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(CO)NC1CC2CCC(C1)N2C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XEAMFNQXXHLSLU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 634.21, ALogP 5.79, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CC[C@@H](O)C1)C2
InChIKey: AWDGOLBDZGNTFZ-PIXCRGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 632.2, ALogP 5.49, HBA 6, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): CC1CN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)N1
InChIKey: UTHMUINLECVICV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.1, ALogP 5.12, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: IRYDPZOKPJBEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.1, ALogP 4.04, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): C[C@H]1CN(CCO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MFDZSGSRFDWNEW-WOEOTAOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 580.12, ALogP 4.43, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): C[C@H]1CN(C(C)(CO)CO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RMMNMQOLNRMZRW-HTFLBPPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 624.18, ALogP 4.18, HBA 7, HBD 2, PSA 110.62, QED 0.45
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): C[C@H]1CNCCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MZLHBHJWAVLXBF-XWFFHEKESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 554.06, ALogP 4.87, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QRUVSTZLYGAOFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 582.11, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BPHSGFNDDBHOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 568.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: SMFQFPRZNCDEKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 623.71, ALogP 6.15, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZPAUJHVQYHXFCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.01, ALogP 4.82, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(NCCO)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XJLKKOARNFMGDX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 4488 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.91, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IRVIFZNFLNBCIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.98, ALogP 4.68, HBA 6, HBD 1, PSA 118.85, QED 0.36
Compound (SMILES): O=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XMVXRDVOJDNQTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCN(CCCN1CCCC1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HPOLURHHABJCJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CN1CCCC1CCNC(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LCGHSPJRPTUKNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCN(CCC1CCCN1C)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHSDNIAHOYAMKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZALKIBDKKXPNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 471.97, ALogP 4.17, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCN(Cc1ccncc1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VRWJKFCKLCSQPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.02, ALogP 4.9, HBA 5, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCN(Cc1ccnc(N)c1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SPIOBNKVXQIRNR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.04, ALogP 4.49, HBA 6, HBD 1, PSA 105.83, QED 0.5
Compound (SMILES): CCCN1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IUSSQNDJHZUQPS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.04, ALogP 4.01, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: CUJOYIIUBNBHOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.01, ALogP 2.6, HBA 6, HBD 1, PSA 90.39, QED 0.66
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: LUILOZMCUXFBLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): NC1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ALKPVBIUIDGGPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.99, ALogP 3.41, HBA 5, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CN(C)C1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: OMLZOUCHAGNANH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.04, ALogP 4.01, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCC2)CC1
InChIKey: XQSRQSRXBJQEKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.08, ALogP 4.55, HBA 5, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: QVZYXZXMHHINRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 546.13, ALogP 5.33, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): O=C(OCC1CCc2c(F)cc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HBGHSOQXDLWDPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.09, ALogP 5.22, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(OCC1CCc2c(F)ccc(F)c2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SLJGZZWFAUNAKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.09, ALogP 5.22, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(OCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: ONCGWUSDKWZDEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.1, ALogP 5.08, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: PHVSXWGGJQKCLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 550.1, ALogP 5.08, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC(C)(OC(=O)N1CCC(N2CCCCC2)CC1)C1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSHATGMVTYSDEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 606.2, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(C2CC2)CC1
InChIKey: CCEXTQUWIPKZIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 577.12, ALogP 5.67, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: APDXGFXHWZTIAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 579.13, ALogP 6.06, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCC(F)(F)CC2)CC1
InChIKey: HSJXMFJMCVMAKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 640.17, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIKey: GAQORKDLFMWTDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 630.23, ALogP 6.91, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(CO)NC1CC2CCC(C1)N2C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XEAMFNQXXHLSLU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 634.21, ALogP 5.79, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CC[C@@H](O)C1)C2
InChIKey: AWDGOLBDZGNTFZ-PIXCRGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.2, ALogP 5.49, HBA 6, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): CC1CN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)N1
InChIKey: UTHMUINLECVICV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.1, ALogP 5.12, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: IRYDPZOKPJBEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.1, ALogP 4.04, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): C[C@H]1CN(CCO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MFDZSGSRFDWNEW-WOEOTAOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 580.12, ALogP 4.43, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): C[C@H]1CN(C(C)(CO)CO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RMMNMQOLNRMZRW-HTFLBPPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 624.18, ALogP 4.18, HBA 7, HBD 2, PSA 110.62, QED 0.45
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): C[C@H]1CNCCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MZLHBHJWAVLXBF-XWFFHEKESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.06, ALogP 4.87, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QRUVSTZLYGAOFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.11, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BPHSGFNDDBHOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 568.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: SMFQFPRZNCDEKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.71, ALogP 6.15, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CN1CN(C)C2(CCN(C(=O)OCC3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O
InChIKey: HZAVUUXVJPCTKH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 611.11, ALogP 4.24, HBA 6, HBD 0, PSA 90.47, QED 0.5
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1
InChIKey: UTGTYKXGHNMKEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.99, ALogP 3.94, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): C[C@H]1CN(CC2CC2)CCN1C(=O)OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKYOUSJBAOMLEO-ZKOIANSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 582.11, ALogP 5.46, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: RISLSFBBDMOBFM-PXJZQJOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 659.16, ALogP 5.47, HBA 6, HBD 1, PSA 99.26, QED 0.38
Compound (SMILES): CN(c1ccccc1)C1CCN(C(=O)OCC2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QWKKERFWCBQVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 618.15, ALogP 6.64, HBA 5, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: ULTXWBYNFDFCHD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38