lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of Tel-fused FLT3 in mouse BA/F3 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of Tel-fused FLT3 in mouse BA/F3 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of Tel-fused FGFR4 in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of Tel-fused FLT3 in mouse BA/F3 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Inhibition of LKB1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Inhibition of Tel-fused FLT1 in mouse BA/F3 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Inhibition of Tel-fused FLT1 in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Inhibition of Tel-fused FLT1 in mouse BA/F3 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of Tel-fused FGFR3 in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Inhibition of Tel-fused FLT1 in mouse BA/F3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cccc(I)c5)c4=S)CC3)c(F)cc2c1=O
InChIKey: RZBIEOIZSMKOMV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 738.58, ALogP 5.65, HBA 10, HBD 2, PSA 108.76, QED 0.16
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cc(Cl)cc(Cl)c5)c4=S)CC3)c(F)cc2c1=O
InChIKey: JJIORDDWVHOGHX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 681.58, ALogP 6.35, HBA 10, HBD 2, PSA 108.76, QED 0.19
Compound (SMILES): CCCc1nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=S)n1-c1cccc(I)c1
InChIKey: DVJMTNFNGYSTBI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 688.57, ALogP 5.23, HBA 9, HBD 1, PSA 88.53, QED 0.2
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cnn[nH]1
InChIKey: KNZRWRDSESFSHQ-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1
InChIKey: XTXCNHNANZALFA-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
InChIKey: NLGAWGAZPPANQI-NVVBAYIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.01, ALogP 3.67, HBA 7, HBD 1, PSA 115.42, QED 0.49
Compound (SMILES): O=C(O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: ZPMAVVZDYBVVFM-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.99, ALogP 2.97, HBA 7, HBD 1, PSA 124.04, QED 0.56
Compound (SMILES): O=S(=O)(CCCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: NLHKTLOQKHZXSJ-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 551.03, ALogP 3.27, HBA 7, HBD 1, PSA 106.97, QED 0.54
Compound (SMILES): O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: RRGXJPZFCIIKFN-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537, ALogP 2.88, HBA 7, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIKey: ZJPZMPHSVPDESN-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 574.97, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: OWLJBJDBXDCLSB-VHFSOBRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 560.95, ALogP 4.41, HBA 6, HBD 0, PSA 86.74, QED 0.5
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1
InChIKey: KKWRZCUYGLKCQI-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.01, ALogP 4.05, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: WVWQKOCHURDLCA-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.53
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3cc(F)cc(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: BTFJHWIUPGNILC-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)c(C#N)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OPPMCPZQRYQBQO-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.55, ALogP 2.61, HBA 8, HBD 0, PSA 134.32, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JTAZCTOJXHUDNF-FPSMJMQUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: FWCQJOQLGKYGHM-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 570.55, ALogP 3.81, HBA 7, HBD 0, PSA 95.97, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCS(C)(=O)=O)[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIKey: SWFPZNCSHHEGEI-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 502.56, ALogP 2.87, HBA 7, HBD 0, PSA 95.97, QED 0.6
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: MLWGZDGBSJDMEV-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.54, ALogP 2.74, HBA 7, HBD 0, PSA 110.53, QED 0.62
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Br)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OEDGPKOJXFRUSK-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.43, ALogP 3.63, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated notch cleavage in HEK293 cells expressing human notch protein with truncated extracellular EGF repeat domain by sandwich immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: YCOKHAVJXYWKKF-NSJVFKKDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: FEYRRUYUQQFBJS-KCWPFWIISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: LQHSBNNGMKEJQT-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: SMAWIOJONBFWHL-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: XHXWNLOWNLQCBY-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: PCGUTNAWSQKDAL-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: FEZLLOGEGFNFBX-NSJVFKKDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: GPKAPPWMCNVGKQ-KCWPFWIISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: PUWYKGRRMWBUMC-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: VOHSSMWQBGZEPJ-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: QZQPWENRBMMZOH-RSXGOPAZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: FWWBBCPJXPFKHV-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 605.79, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: JQXCSODNABPIMB-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: BLGJHYARCHZBSE-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCCNCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: XGBGASALZVXTHW-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: JHBPFTXJBKFTTD-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: MSZPDQXDEPKPTE-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: WCAYMJJRQCAKEU-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: RNOUIDKUCKQSAJ-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QUIDUYNONCGJJB-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: YKEFMYZTQUPHTQ-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QRAQEDVFYQNBFW-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: WZJYDGQNPKYKCI-RSXGOPAZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: UTKNCPXIXJKKPY-INEWRBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.59, ALogP 2.63, HBA 7, HBD 1, PSA 130.4, QED 0.63
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: PUMIRGMFFVZSOY-QOJWIFNCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.6, ALogP 3.39, HBA 6, HBD 1, PSA 113.33, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: OPSGVFWFNWOKAY-RSQVHZFPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.58, ALogP 3.77, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2
InChIKey: FXSNUTOVDYGLNG-PZPWOCDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 567.55, ALogP 3.53, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: QFKNPNBHMYPRLJ-SWHMAYCHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2
InChIKey: ZJQQIWPRJMXYQZ-ODYMNIRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.51, ALogP 4.13, HBA 6, HBD 1, PSA 106.61, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: RGRUYCOTOBGFGW-LFRPXUGBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.56, ALogP 4.13, HBA 6, HBD 0, PSA 94.58, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: KCCOATMDUQWJPX-JKXTWKSPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.56, ALogP 4.9, HBA 5, HBD 0, PSA 77.51, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: ZEUUJHBHDGAHNI-MDKPJZGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.54, ALogP 1.97, HBA 8, HBD 0, PSA 127.6, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: IGLFNXVWTXJYRG-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.53, ALogP 3.12, HBA 7, HBD 0, PSA 103.81, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: SXTJGJFKTKXPMX-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.98, ALogP 2.75, HBA 7, HBD 0, PSA 103.81, QED 0.59
Compound (SMILES): NCc1cnn(O)c1Cl
InChIKey: XLQSRTOHPZFYPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.56, ALogP 0.23, HBA 4, HBD 2, PSA 64.07, QED 0.56
Compound (SMILES): NCc1cnn(O)c1Br
InChIKey: OCYMDCZUBPZMRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.02, ALogP 0.34, HBA 4, HBD 2, PSA 64.07, QED 0.63
Compound (SMILES): Cc1c(CN)cnn1O
InChIKey: LBQXYBCBPVSOGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 127.15, ALogP -0.11, HBA 4, HBD 2, PSA 64.07, QED 0.52
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21
InChIKey: NMOPSVILFGBLLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(C(C)(C)CO)nc21
InChIKey: JSJVSQMHVJPNON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-LLVKDONJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21
InChIKey: ZBJCJDGVTDSVKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cc3cnccn3)nc21
InChIKey: VOGHSHGSWKPYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.39, ALogP 2.32, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21
InChIKey: QANARQAQGBHTKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: UJVJXKMEZMFCNM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: VGAXWFQZQONAPZ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cl)nc21
InChIKey: PVYDTGBTJLOFKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21
InChIKey: SQVRWWDOKKXDNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(C(C)(C)CO)nc21
InChIKey: NGDQZHZQUZQYHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-LLVKDONJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Nc3cncnc3)nc21
InChIKey: BUKNIOLWHFXEIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.37, ALogP 2.47, HBA 10, HBD 2, PSA 119.22, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIKey: FWFMLCFXVACEPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(C(C)(C)CO)nc21
InChIKey: KFPJAZJGEGSONG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIKey: HOJBUXIOEFVBQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(Cl)nc21
InChIKey: YNYDUIJKRGDDNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ncccn3)nc(Cl)nc21
InChIKey: AFPMXBBQYXHQCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75