lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(C(F)(F)F)c1
InChIKey: LXJJMPXQEWHJAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.32, ALogP 4.22, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(C(F)(F)F)cc1
InChIKey: SKUUVNSSRZHULF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.32, ALogP 4.22, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(Cl)c1
InChIKey: KHMWONIAKIGLAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.77, ALogP 3.86, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(Cl)cc1
InChIKey: POLXQQBRCVCAPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.77, ALogP 3.86, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(I)c1
InChIKey: UTVITEBUYNFRIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.22, ALogP 3.81, HBA 3, HBD 3, PSA 74.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(I)cc1
InChIKey: JLHFCJWLPUCNSW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.22, ALogP 3.81, HBA 3, HBD 3, PSA 74.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc2ccccc2c1
InChIKey: LUTFVXBIRTVZJZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 4.36, HBA 3, HBD 3, PSA 74.35, QED 0.51
Compound (SMILES): COc1ccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: JDUHALWQGIVKRL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 3.21, HBA 4, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(OCc2ccccc2)cc1
InChIKey: CDPFIJGBIPXSIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 402.45, ALogP 4.78, HBA 4, HBD 3, PSA 83.58, QED 0.42
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FLWCBOSXEQHPKS-VQIMIIECSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDQFBBAHZQASTE-RDTXWAMCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.51, ALogP 2.41, HBA 5, HBD 3, PSA 112.12, QED 0.53
Compound (SMILES): COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: RMQWYDFJHWYQBI-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 542.59, ALogP 2.77, HBA 6, HBD 2, PSA 112.56, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCO)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: WQJBPGOXGSKUOY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.56, ALogP 2.12, HBA 6, HBD 3, PSA 123.56, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCOC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: ZFMZZZFMTWJEHQ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 596.56, ALogP 3.66, HBA 6, HBD 2, PSA 112.56, QED 0.42
Compound (SMILES): CN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: XCPUDTSCFHHBHP-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 555.63, ALogP 2.69, HBA 6, HBD 2, PSA 106.57, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCN2CCOCC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCVQZSVWXQUJHF-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 597.67, ALogP 2.46, HBA 7, HBD 2, PSA 115.8, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: RJDQCXSYOMEUKI-NTKDMRAZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.62, ALogP 3.72, HBA 6, HBD 2, PSA 116.22, QED 0.38
Compound (SMILES): CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: FXGAKFCCNIIEPA-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.66, ALogP 3.49, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): C[S+]([O-])CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: DBCLRSQXKGHQDK-BKVHBMEDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 574.65, ALogP 2.5, HBA 6, HBD 2, PSA 126.39, QED 0.44
Compound (SMILES): CS(=O)(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: PEYRLOIWDKHZQX-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 590.65, ALogP 2.17, HBA 7, HBD 2, PSA 137.47, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BWZFCOPYHPMTAO-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.6, ALogP 3.53, HBA 5, HBD 2, PSA 103.33, QED 0.52
Compound (SMILES): CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: QYZZXEJCRLEDGT-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.53, ALogP 2.75, HBA 5, HBD 2, PSA 103.33, QED 0.58
Compound (SMILES): CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: OGIBPYRHRUGSMY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.56, ALogP 3.14, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCF)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LBXBNMNARNXVNF-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.55, ALogP 3.09, HBA 5, HBD 2, PSA 103.33, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JATCZIYRLPWDHO-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 548.54, ALogP 3.39, HBA 5, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC(C)C(=O)N[C@H]1CCC23CC24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO
InChIKey: PZQLEQUEGAJQMS-AJRVKQTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.74, ALogP 3.64, HBA 5, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-YLGOGADGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: FENKOJPRFYQGAG-ZRRPKQBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.74, ALogP 3.8, HBA 5, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-BQFCYCMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-RYRKJORJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: XSHZFWXNHJNUBT-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.64, ALogP 5.32, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: ZANJNSDVAJGSLB-LFABVHOISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-JXFKEZNVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: OOBJCUGOYDSDKU-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 516.77, ALogP 4.19, HBA 5, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COC(C)(C)CCCC(C)c1cnc(NC(=O)[C@H](C)NC(=O)CCc2cc(F)cc(F)c2)s1
InChIKey: MPXNYRBVXQWUHY-LYKKTTPLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.61, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: BTJLPORGNBDFMK-IGGKNEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.64, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.42
Compound (SMILES): CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: PFZGYKJSYVRLLH-HUASUHLISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.67, ALogP 4.49, HBA 5, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-BSRYDQRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: HUUODIVJSGBBHL-LIQNAGFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.7, ALogP 4.88, HBA 5, HBD 1, PSA 62.13, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-XYJFISCASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-SOLBZPMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: UGJGWPDUYBCBOG-OAOQIFMYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN)s1
InChIKey: XSSUNYOTSJFODB-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.44, ALogP 2.35, HBA 5, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NC)s1
InChIKey: DHQUNLBGYOSXPK-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.52, ALogP 3.48, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CNCC)s1
InChIKey: CFMOTHAWMAIEHH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.49, ALogP 3, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC)s1
InChIKey: KOUSVVALQNCETE-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.54, ALogP 3.87, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIKey: UCUDEDZIYPIDMZ-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.51, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: NZXZPEFWHYKCMH-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NC(C)C)s1
InChIKey: LBRVZRHWWSHEBP-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: IYODMMGZTGSKGN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.57, ALogP 4.34, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCCCNC(C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C
InChIKey: SSZBTLPIKPHKPX-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.6, ALogP 4.65, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)C)s1
InChIKey: UQQWKEALQOHHIX-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.57, ALogP 4.19, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-VMXCZASDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)(C)C)s1
InChIKey: VUKOKFLOANDLIU-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)C)s1
InChIKey: DIAWNMMXXFCLKG-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)C)s1
InChIKey: ZZJSZMTWFYMNNJ-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.63, ALogP 4.89, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)s1
InChIKey: CMGLQXSBGCUAAB-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 480.63, ALogP 4.97, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)(C)C)s1
InChIKey: AUHIFWMBYZBSOK-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 494.65, ALogP 5.28, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N(C)C)s1
InChIKey: JEBOHMDITPRILC-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.54, ALogP 3.82, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIKey: ROTMTHJHXSDEQP-MRNPHLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.59, ALogP 4.74, HBA 5, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N[C@H](C(=O)OC)C(C)C)s1
InChIKey: RQLAKYBZGRKAMC-KNVJRODRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.61, ALogP 3.74, HBA 7, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: WOOMNCKEYUWJFD-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.6, ALogP 4.51, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCCC2)s1
InChIKey: LNWFRQFAJKYOTN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.56, ALogP 4.04, HBA 5, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN2CCOCC2)s1
InChIKey: ZVZKSTFCROUTRV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.53, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCOCC2)s1
InChIKey: BHMZKSMLPYGIEY-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 466.55, ALogP 3.28, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N2CCN(C)CC2)s1
InChIKey: YTOWKDLRTMAILU-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.62, ALogP 3.5, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)C)s1
InChIKey: VLJBYLPIUUYIMX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.48, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: VSPRMKGOKMURIX-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.53, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: FQAQRVNTFAVEMB-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.53, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCCC(CCC)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: ABXVDHUTYIDONN-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 < 34.6 nM (pChEMBL 7.460999965667725)
Descriptors: MW 451.58, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CC(C)(C)C)s1
InChIKey: OTICQHIWXNAJOV-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.58, ALogP 5.43, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-RDJZCZTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-DOTOQJQBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: BGPGKMPFTDJIJH-WMZOPIPTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.53, ALogP 4.28, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C)s1
InChIKey: NCCMPCXJSBTVBC-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.45, ALogP 3.5, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(CC)s1
InChIKey: ZFSPCKGRLFLVFF-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.48, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: GSFDWVOORLBSMD-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.46, ALogP 3.4, HBA 5, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RUFBLSPSBYUDAO-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.5, ALogP 2.9, HBA 5, HBD 3, PSA 91.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)(C)O)s1
InChIKey: FUIQEFAUOQZFBZ-CMPLNLGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.5, ALogP 2, HBA 6, HBD 4, PSA 111.55, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)C(=O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RQDNLKKGYGNSAR-NSHDSACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.49, ALogP 3.11, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCC(CC)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: JLIOVHTVHKXHEO-KXGINKQYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 512.78, ALogP 5.91, HBA 5, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(c6ccccc6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: BIIMJGJOCAXSQA-DEKOKLSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.74, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.54
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C6CCCCC6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: KBJVXAZGEOCZQO-DEKOKLSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.79, ALogP 6.05, HBA 5, HBD 1, PSA 62.13, QED 0.46
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(Cc6ccccc6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: XCRHSESABDNUCE-VLXSPJRJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.77, ALogP 5.71, HBA 5, HBD 1, PSA 62.13, QED 0.5
Compound (SMILES): CC(C)[C@H]1N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)C(O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1
InChIKey: ASXZAZOQBMFRBF-CVZNIANHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.74, ALogP 4.48, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nc2ccccc2[nH]1
InChIKey: YTFNGZLVAIHEOQ-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 58680 nM (pChEMBL 4.230000019073486)
Descriptors: MW 390.79, ALogP 5.45, HBA 5, HBD 1, PSA 108.75, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: ODZYDRYHXLUHFV-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 70280 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.35, ALogP 4.29, HBA 5, HBD 3, PSA 123.14, QED 0.46
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)C(C)(C)C)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: BQTQETQQERDQEX-ZDVKWCFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.84, ALogP 6.72, HBA 6, HBD 0, PSA 68.2, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: YEVARUSXZLMOCC-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 90360 nM (pChEMBL 4.039999961853027)
Descriptors: MW 389.8, ALogP 5.24, HBA 4, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4ccc(Cl)cc4C(=O)O)o3)nc2c1
InChIKey: QBTKXNWEZUWNJA-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 36160 nM (pChEMBL 4.440000057220459)
Descriptors: MW 403.83, ALogP 5.55, HBA 4, HBD 2, PSA 102.91, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: AHBIRSCEARQARK-RVDMUPIBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
InChIKey: KWGMJUKCWOTQKS-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 4.89, HBA 4, HBD 2, PSA 102.91, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: AZTYNVOELCSUBB-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 68690 nM (pChEMBL 4.159999847412109)
Descriptors: MW 371.35, ALogP 4.29, HBA 5, HBD 3, PSA 123.14, QED 0.46
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIKey: UQAHSQZJTMTZHV-NAPGQHCVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.7, ALogP 4.78, HBA 5, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cccc1[N+](=O)[O-]
InChIKey: PRUIINXZLKTASF-SDNWHVSQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 85840 nM (pChEMBL 4.070000171661377)
Descriptors: MW 370.37, ALogP 5.1, HBA 5, HBD 1, PSA 108.75, QED 0.31
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: SFXVFHUGPHQWAG-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.74, ALogP 4.53, HBA 5, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: VWLHALGORHXQJY-MFZOBWRWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.77, ALogP 4.92, HBA 5, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CN1
InChIKey: UJEITHAGAPDLTG-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.77, ALogP 5.09, HBA 5, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=C/c3nc4ccccc4[nH]3)o2)c1
InChIKey: DKAVYNTVMXEJSN-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.33, ALogP 4.9, HBA 4, HBD 1, PSA 84.96, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1nc2ccccc2[nH]1
InChIKey: WKXQSLOADGVFRU-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 31320 nM (pChEMBL 4.5)
Descriptors: MW 413.79, ALogP 6.56, HBA 3, HBD 1, PSA 65.61, QED 0.39
Compound (SMILES): CC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: JBPGYRHBMNBNDV-LAFPDDBPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.74, ALogP 4.64, HBA 5, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@H]3C=C4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: DPAMXABJCSNDNK-ZSWHFKCKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.6
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIKey: JDLHQHRFOFZXTF-KXGINKQYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 526.76, ALogP 5.7, HBA 6, HBD 0, PSA 68.2, QED 0.35
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](CC[C@H](NC(=O)C(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C
InChIKey: YYHDFFKKPLCFHT-OSTWMFIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.73, ALogP 3.54, HBA 5, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H]2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIKey: NPNRAVUSIICRPW-LEBKPUJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.77, ALogP 3.85, HBA 5, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38