lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: VRTNUMBPIBDYLD-BURNTYAHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 645.72, ALogP -2.8, HBA 8, HBD 10, PSA 273.8, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AXPXTJPQSSUWFY-KJJMTIBFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: YMUBVNOOHWSKFS-MYGLTJDJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: NCRTXTOOWLTIEL-LRSLUSHPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: OSJUGTDOLQDPEG-CWBXHPNXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: KOSFSUYNKQIHHY-BJESRGMDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: HFSFLGRKJKFEHR-CWBXHPNXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: BUJLFEPBWLGNBZ-NEWJYFPISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 687.8, ALogP -1.78, HBA 8, HBD 7, PSA 247.43, QED 0.08
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: RYZQKLTUQIPHKF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PAHJVMKIXDIYKN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: UNBQMUNNSLPLLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.16, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: UXBYKUXVPASURW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: LNJSERBKBKMOEC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1nnn(-c2c(Br)cc(C(F)(F)F)cc2Br)c1C
InChIKey: QJMNBCZNCXOESN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 427.06, ALogP 5.07, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: YAXTZZABGYDKTP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1c(CC)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: KUXBAJOCTMNSJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC
InChIKey: VSMLXCOYNZCZCB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.5, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CO
InChIKey: RACLCHHASISYPU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1c(CO)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: CWUCKIADERNOQA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCl
InChIKey: FXXAEVWLAOMRSI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCc1c(CCl)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: JELPBSMFTLNZQE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: SWLVOEWTHNCIDF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: QSAXYXZBPFYFMV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.55, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: XORHKQBNMFEJKZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 338.16, ALogP 4.94, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: HOPCRSLMIVRJDL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.16, ALogP 4.89, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: ZFBFICSZKAYMMA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UMMILIJIYFWZHO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.33, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIKey: PKFRRJSAWUWWHN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: UUHYJYZVUFBGMW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.72, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(C3CCCCC3)nn2)c(Cl)c1
InChIKey: GVROTPJHPVHTKV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.2, ALogP 5.64, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(CCCCl)nn2)c(Cl)c1
InChIKey: CVZWKJSPJYNXCC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.58, ALogP 4.76, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(-c3ccccc3)nn2)c(Cl)c1
InChIKey: BIFRWXWQOHESSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2nncc2-c2ccccc2)c(Cl)c1
InChIKey: QMZUSVDSLQQUJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 358.15, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Nc1c(-c2ccccc2)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PBZAEFOIGADQGW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.17, ALogP 4.84, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): C#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1
InChIKey: HDIDQXQPKFTVHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 294.19, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): C#Cc1ccc(-n2nncc2CCCC)cc1
InChIKey: WYIVVYNLIRBIMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 225.29, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIKey: PJWPWYMCLCQLBD-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: KWCDETUHFZCWEV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 304.61, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIKey: XJWOWBGWORGKJS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl
InChIKey: JOZVKTPIHGTDAV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 349.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCCc1cn(-c2ccc(Br)cc2)nn1
InChIKey: QPQJBKGFJXNKHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(Br)cc1
InChIKey: QAPNXDDYQZEKGF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 280.17, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.86
Compound (SMILES): CCCCc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIKey: PHXZSQYQQURPKJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 269.27, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.85
Compound (SMILES): CCCCc1cn(-c2c(Cl)cccc2Cl)nn1
InChIKey: BYUYPLVCRBNOSV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CCCCc1cnnn1-c1c(Cl)cccc1Cl
InChIKey: YWBDXABNUZCLFT-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 270.16, ALogP 3.92, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: RYZQKLTUQIPHKF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PAHJVMKIXDIYKN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: UNBQMUNNSLPLLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.16, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: UXBYKUXVPASURW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: LNJSERBKBKMOEC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1nnn(-c2c(Br)cc(C(F)(F)F)cc2Br)c1C
InChIKey: QJMNBCZNCXOESN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 427.06, ALogP 5.07, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: YAXTZZABGYDKTP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1c(CC)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: KUXBAJOCTMNSJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC
InChIKey: VSMLXCOYNZCZCB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.5, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CO
InChIKey: RACLCHHASISYPU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1c(CO)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: CWUCKIADERNOQA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCl
InChIKey: FXXAEVWLAOMRSI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCc1c(CCl)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: JELPBSMFTLNZQE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75