lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(CO)O4)c(Cl)c2)CC1
InChIKey: FVEAFWBHBUVJQZ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.99, ALogP 3.33, HBA 6, HBD 1, PSA 79.31, QED 0.65
Compound (SMILES): Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1
InChIKey: LKDFVWFXUKMAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.24, ALogP 5.88, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIKey: NGJVQDDXILMUHF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-150)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(12-60)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.56, ALogP 4.57, HBA 5, HBD 0, PSA 83.76, QED 0.36
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Dissociation constant for platelet glycoprotein alphaIIb-beta3 integrin from human platelets
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): COCCn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)ccc21
InChIKey: XWTGFUGJJCIZRY-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.05, ALogP 4.8, HBA 5, HBD 0, PSA 54.78, QED 0.44
Compound (SMILES): CCn1ccc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: IBJIONZZKQZZDE-CSKARUKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (120-140)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.02, ALogP 5.17, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1
InChIKey: RINLDUKDNNFJSS-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4cc[nH]c4c3)c(Cl)c2)CC1
InChIKey: MSANEFFUSIOKNH-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4C)c3)c(Cl)c2)CC1
InChIKey: FOXOPJJICTTZEU-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCn1cc(CN(C)C)c2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: DOTRUZSRWNXWJD-ZRDIBKRKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (100-110)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.12, ALogP 5.23, HBA 5, HBD 0, PSA 48.79, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4CC(=O)O)c3)c(Cl)c2)CC1
InChIKey: DIXVQCDOAZRZLS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (320-350)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498, ALogP 4.23, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1
InChIKey: FLEDTAVZFHUYSW-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (370-470)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.06, ALogP 4.74, HBA 4, HBD 1, PSA 59.65, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1
InChIKey: FKFWCWLZUOSSNM-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (110-140)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.94, ALogP 3.92, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)N(C)C)O4)c(Cl)c2)CC1
InChIKey: YZCNYQLRQDZAIE-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.05, ALogP 3.42, HBA 6, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)O)O4)c(Cl)c2)CC1
InChIKey: JKIWMIGBZFKLHT-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.98, ALogP 3.42, HBA 6, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)ccc2c1OCCO2
InChIKey: YSCQEWQIIQUHAR-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (90-100)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.02, ALogP 4.37, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1
InChIKey: SWIQOJQBTDWCRB-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (20-30)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)cc(Cl)c2cccnc12
InChIKey: GZUBGTRIHHDYOX-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.48, ALogP 5.8, HBA 5, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cc4[nH]c(O)nc4cc3Cl)c(Cl)c2)CC1
InChIKey: MGQXQCUUTIULTG-HWKANZROSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (728-860)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.4, ALogP 4.43, HBA 5, HBD 2, PSA 89.53, QED 0.53
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(CO)O4)c(Cl)c2)CC1
InChIKey: FVEAFWBHBUVJQZ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.99, ALogP 3.33, HBA 6, HBD 1, PSA 79.31, QED 0.65
Compound (SMILES): Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1
InChIKey: LKDFVWFXUKMAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.24, ALogP 5.88, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-150)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(12-60)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.56, ALogP 4.57, HBA 5, HBD 0, PSA 83.76, QED 0.36
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46