lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human Flag-tagged HDAC8 expressed in HEK293T cells by fluorescence based analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4cccc(C)c4)CC3)n2)cc1
InChIKey: UTSYEYSHQBQPRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 473.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: ZWXLEIPSXMQILA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: JXDIHDPPKLQFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.5, ALogP 4.08, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: CFTQLFMYQDWTPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.47, ALogP 1.65, HBA 9, HBD 0, PSA 92.51, QED 0.58
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: RIESYPXLLRUPDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 313.5 nM (pChEMBL 6.5)
Descriptors: MW 437.93, ALogP 4.28, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)ccc1F
InChIKey: DWAINWKRTMYUJP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.37, ALogP 4.41, HBA 5, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccccc3F)CC2)n1
InChIKey: VNMANANKFPXEPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 398.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)on1
InChIKey: ALHYYNUQHJPBGH-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 3.71, HBA 4, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: DRCBZFIAQKKWLH-IVAQXSIASA-N
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to recombinant human 10His-tagged TLR4 (24 to 631 residues)/recombinant human 10His-tagged MD2 (17 to 160 residues) after 5 mins by SPR assay
Measurement: Kd = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2163.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: MEFHDMJSNIPCEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 500.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.93, ALogP 4.58, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)cc1
InChIKey: LVALAOOXMCHUHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 285.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): COc1c(Br)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Br
InChIKey: VGUDXZMFJGEQIG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 452.14, ALogP 4.29, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): COc1c(Cl)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Cl
InChIKey: QTISQBZFCNUZBT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 363.24, ALogP 4.03, HBA 5, HBD 0, PSA 53.99, QED 0.6
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1cccc(Cl)c1
InChIKey: YQFJRMVRWNKRKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 206.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.9, ALogP 4.41, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccccc1)CC(C(=O)O)C2=O
InChIKey: MQEJLQMZOBNBGG-MYJWUSKBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.48, ALogP 2.52, HBA 6, HBD 2, PSA 96.1, QED 0.68
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIKey: NRISFSCFSOELJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 378.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)cc1
InChIKey: LFLBLPFJGOWGOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 566.7 nM (pChEMBL 6.25)
Descriptors: MW 401.51, ALogP 4.24, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)CN[C@@H]2O[C@H](C1=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIKey: DUDFUHZTQILMHM-PIPXIFONSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to alphaVbeta3 integrin (unknown origin) measured after 3 hrs
Measurement: IC50 <= 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 744.85, ALogP 1.59, HBA 10, HBD 7, PSA 223.42, QED 0.07
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: JRAALXPKNRISPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 433.51, ALogP 3.64, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: XIUWBGIKSXLESW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1010.76
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1O
InChIKey: PLYTVGKLRGBEEF-BHGWPJFGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 501.18, ALogP 6.22, HBA 4, HBD 2, PSA 70.5, QED 0.33
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O
InChIKey: OWSXADXRECOTSE-NKUHCKNESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.42, ALogP 1.49, HBA 6, HBD 2, PSA 96.1, QED 0.75
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CYXPQVSTQNRNSH-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.62, ALogP 3.22, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1
InChIKey: FLXNPZYIBBCTNT-SANMLTNESA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: G4WW85
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 618.43, ALogP 6.81, HBA 8, HBD 1, PSA 111.62, QED 0.2
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1
InChIKey: FZVDJVCULQLKOA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.37, ALogP 2.63, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CYXPQVSTQNRNSH-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.62, ALogP 3.22, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1
InChIKey: FZVDJVCULQLKOA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.37, ALogP 2.63, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: CFTQLFMYQDWTPI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.47, ALogP 1.65, HBA 9, HBD 0, PSA 92.51, QED 0.58
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CYXPQVSTQNRNSH-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.62, ALogP 3.22, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: XIUWBGIKSXLESW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1010.76
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1
InChIKey: FZVDJVCULQLKOA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.37, ALogP 2.63, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1
InChIKey: FLXNPZYIBBCTNT-SANMLTNESA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 618.43, ALogP 6.81, HBA 8, HBD 1, PSA 111.62, QED 0.2
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59