lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-JPXCIIHESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation in human MV4-11 cells after 20 hrs by Western blotting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PPLYMEJBBVJECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: RSRQFBNVFQZQRN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1
InChIKey: VEFSZHQQQXLTPA-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.09
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QWMROLCIGVLHNY-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1
InChIKey: NFLFYUMFQNNIPE-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.09
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.12
Compound (SMILES): CCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIKey: LLRJQFMAXXADBL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.27, ALogP 1.69, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O
InChIKey: DNJPRWUWXCQZFI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 318.17, ALogP 1.44, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: URIQHRVESCIELP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using [3H]-AEA as substrate by liquid chromatography-mass spectrometry
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 239.27, ALogP 0.67, HBA 4, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12
InChIKey: INDQWOOKLCAIBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12)C1CC1
InChIKey: UUJZEVZCQJFBFS-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cn[nH]c3)cc12
InChIKey: VWAQJEAWMUVOCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cn[nH]c3)ccc12
InChIKey: XFTPWNPHPOUHGS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Kinase Activities (LRRK2 TR-FRET Peptide Assay): Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using various LRRK2 (including LRRK2 G2019S mutant) assays. For example, assays were performed in a total volume of 20 μL using the same kinase reaction buffer (50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT and 0.01% Tween-20) for wild-type or G2019S mutant LRRK2. Serially diluted compounds (1% DMSO as co-solvent) were pre-incubated with recombinant GST-LRRK2 (wild-type, or G2019S mutant, Invitrogen) for 15 minutes at room temperature in 384-well Corning black plates. Mixtures of ATP and biotin-LRRKtide substrate (biotin-RLGRDKYKTLRQIRQ) (SEQ ID NO: 1) were added to the wells at a final concentration of 100 μM ATP and 100 nM substrate, with final kinase concentration of 10 nM. The kinase reactions were carried out at room temperature for 60 minutes, then the reaction was stopped with the addition of 10 μL/well of stop/detection buffer (25 mM HEPES pH 7.5, 66 mM EDTA, 0.8 M KF and 0.1% BSA) that contains streptavidin-XL665 (12.5 nM) and europium-conjugated phospho-specific antibody (2nM). The plates were read 1 hour later and the time-resolved fluorescence (665 nm to 615 nm ratio) measured using an Envision reader. The inhibition of each well was calculated using the control and background readings for that plate. IC50 values were determined from dose-response curves using eight concentrations from the serial dilution of the test compounds.Many compounds of the Examples are demonstrated to be inhibitors of LRRK2, with most of the compounds tested typically measuring an IC50 below 1 μM for both LRRK2 and G2019S mutant LRRK2 kinase activity.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCOCC3)ccc12
InChIKey: YMNHISNDWVXKND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.38, ALogP 1.39, HBA 6, HBD 2, PSA 93.37, QED 0.89
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnsc3)ccc12
InChIKey: OIMDQFFAUBTXHL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 313.39, ALogP 2.67, HBA 6, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: JZGUOMOIPAOOAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.47, ALogP 3.22, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: HXZURUMJDIMZJI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.46, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: YZXCJRMUYASHMW-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.49, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: HAZVCDSGCISCHC-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.5, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: DVEKPOFBEAWBKW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.47, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CC4)c(C(N)=O)nnc3c2)cc1
InChIKey: VGVBLDHBHNVQGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Kinase Activities (LRRK2 TR-FRET Peptide Assay): Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using various LRRK2 (including LRRK2 G2019S mutant) assays. For example, assays were performed in a total volume of 20 μL using the same kinase reaction buffer (50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT and 0.01% Tween-20) for wild-type or G2019S mutant LRRK2. Serially diluted compounds (1% DMSO as co-solvent) were pre-incubated with recombinant GST-LRRK2 (wild-type, or G2019S mutant, Invitrogen) for 15 minutes at room temperature in 384-well Corning black plates. Mixtures of ATP and biotin-LRRKtide substrate (biotin-RLGRDKYKTLRQIRQ) (SEQ ID NO: 1) were added to the wells at a final concentration of 100 μM ATP and 100 nM substrate, with final kinase concentration of 10 nM. The kinase reactions were carried out at room temperature for 60 minutes, then the reaction was stopped with the addition of 10 μL/well of stop/detection buffer (25 mM HEPES pH 7.5, 66 mM EDTA, 0.8 M KF and 0.1% BSA) that contains streptavidin-XL665 (12.5 nM) and europium-conjugated phospho-specific antibody (2nM). The plates were read 1 hour later and the time-resolved fluorescence (665 nm to 615 nm ratio) measured using an Envision reader. The inhibition of each well was calculated using the control and background readings for that plate. IC50 values were determined from dose-response curves using eight concentrations from the serial dilution of the test compounds.Many compounds of the Examples are demonstrated to be inhibitors of LRRK2, with most of the compounds tested typically measuring an IC50 below 1 μM for both LRRK2 and G2019S mutant LRRK2 kinase activity.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.45, ALogP 2.37, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): N#CCC(N)=O
InChIKey: DGJMPUGMZIKDRO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 84.08, ALogP -0.61, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(N)=O
InChIKey: XAJGXVJASRQCKD-VCABWLAWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 198.22, ALogP 1.64, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): N#CCC(=O)NCc1ccccc1
InChIKey: JQVMRGYDSQFFJC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 174.2, ALogP 1.22, HBA 2, HBD 1, PSA 52.89, QED 0.75
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1
InChIKey: RUZVBNIIMZBGQA-NTIJCTKGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.35, ALogP 3.47, HBA 2, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1412.37
Compound (SMILES): O=C1NCCc2ccc(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: AJMQODPAUXMBSS-DCRHPOARSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1019.13
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: FGBIHGKWPVSHSO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 2, PSA 78.17, QED 0.63
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIKey: YMTICTKFJDXTTA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin) using FAM-cGMP and FAM-cAMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 3.94, HBA 6, HBD 2, PSA 81.41, QED 0.66
Compound (SMILES): COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-LKCJCFKCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-IPXXLZSSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: UPLUIYHKSADQOZ-UHFFFAOYSA-N
Target: Beta-hexosaminidase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P06865
Assay: Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-A using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as release of 4-Methylumbelliferyl fluorophore measured for 7 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.49, ALogP 3.47, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): O=c1c2ccccc2oc2c(Cl)ccc(Cn3ccnc3)c12
InChIKey: HJWKBORBWDDYTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(I)ccc(Cn3ccnc3)c12
InChIKey: CQLIPWIEUHGXSZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 402.19, ALogP 3.8, HBA 4, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): O=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIKey: FVGABYVKVCLPEN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 352.39, ALogP 4.86, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: KZCZRCOPRXZPOC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 306.32, ALogP 3.2, HBA 5, HBD 0, PSA 57.26, QED 0.55
Compound (SMILES): CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: UWMHIDPZOBFNGJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 320.35, ALogP 3.59, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: BQQDPXLFMKRBHT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ZWHZNYABNPIRLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.43, ALogP 4.62, HBA 5, HBD 0, PSA 57.26, QED 0.47
Compound (SMILES): CCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: LBQPGQYUZRSKKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.4, ALogP 4.37, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIKey: NKWUYAGAAIUZCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.39, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIKey: KUGSZDPIYOMNBS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(O)ccc(Cn3ccnc3)c12
InChIKey: PHSPPOUTJWWXDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 235.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 292.29, ALogP 2.9, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): Nc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: MACHXOVCFVAJRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 676.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 291.31, ALogP 2.77, HBA 5, HBD 1, PSA 74.05, QED 0.46
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(C(=O)NO)cc2)CC1
InChIKey: LTGGLOIVZJRPDI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 306.37, ALogP -0.22, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1
InChIKey: XJUUYALJVALNFT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: UKIHJVNAWJGYAJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: TUFKQRHNFPOOSZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: HCPFWRDPFXZWGW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(=O)NO)cc1
InChIKey: PVWFSNDIULQQLV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(NO)C1=CCCCC1
InChIKey: NMUKJRPCVOESRU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 141.17, ALogP 0.99, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(NO)C1CCCCC1
InChIKey: RFWDAWXPYZTVSN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 143.19, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 18320 nM (pChEMBL 4.739999771118164)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of ZIPK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: UKEASMXMANFUQZ-DXALFEDPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-JQPUYDDXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-XRDMQWOTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-ZOZXLXTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AJWNCIYQWILMPY-VGNVNQILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.39, ALogP -4.51, HBA 15, HBD 9, PSA 244.85, QED 0.14
Compound (SMILES): Nc1nc(N/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZENWSWZCKXLCV-LKGYGSHOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.14, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-CBLHINKZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-PHHVLQSPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-RCJJDBCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UQPZPTPDHQUCFA-RUEBTFFISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.42, ALogP -4.48, HBA 15, HBD 8, PSA 236.06, QED 0.14
Compound (SMILES): CN(/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QZCGMRPYAKHLLN-GQMGTPALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFRIPBAEDXQEHL-KFFALWPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)c(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LSXBLWXYLUIATR-DFIADRNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.27, ALogP 0.77, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CN1CCN(c2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cn2)CC1
InChIKey: OJYGAVUXIZEZOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.5, ALogP 1.9, HBA 9, HBD 0, PSA 74.94, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.44, ALogP 3.53, HBA 7, HBD 0, PSA 68.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UREREYDEOPHVOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.41, ALogP 3.14, HBA 7, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CNc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: INVUNGLLMHOUEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 342.42, ALogP 3.4, HBA 6, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GCNBLUDADAFSDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 357.39, ALogP 3.06, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1
InChIKey: OTKBOMOGNAEETG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): S=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: SLGDMPYQLCTMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 323.42, ALogP 4.67, HBA 4, HBD 0, PSA 25.61, QED 0.64
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc4ccccc4[nH]3)csc12
InChIKey: RUQDLUOKIUTUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YSQXYRJIHIQPJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 4539 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.47, ALogP 2.76, HBA 7, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccs3)csc12
InChIKey: VGKLUYHUDXGHTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GHLHDMOPOHOCRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): Cc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XZIRZAZVBVOJAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2
InChIKey: BXJNYBTXBRHAEU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.51, ALogP 2.65, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(C)=O)CC2)c(=O)n4C)cn1
InChIKey: TXQHNXLSHVFBCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by determining the level of phosphorylation of the protein substrate 4EBP-1. The phosphorylation of GFP-4E-BP1 at tyrosine residue is recognized by Ab Tb-anti-p4E-BP1, which results in time-resolved fluorescence resonance energy transfer (TR-FRET) between GFP and terbium in the Ab--product complex. Recombinant mTOR kinase domain, GFP-4E-BP1, and Lantha Ab Tb-anti-p4E-BP1, and TR-FRET dilution buffer were from Invitrogen. All other reagents were from Sigma. All assays were performed in a Corning white 384-well non-binding surface plate using Safire2 plate reader (TECAN) at room temperature. The assay buffer contained 50 mM HEPES pH 7.5, 0.01% polysorbate, 1 mM EGTA and 10 mM MnCl2. To the assay plate, substrate GFP-4E-BP-1 and mTOR in the assay buffer were mixed first and the reaction was initiated by addition of ATP.
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 432.48, ALogP 2.54, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.51, ALogP 2.2, HBA 8, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: DTPFVQJDLZXQAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by determining the level of phosphorylation of the protein substrate 4EBP-1. The phosphorylation of GFP-4E-BP1 at tyrosine residue is recognized by Ab Tb-anti-p4E-BP1, which results in time-resolved fluorescence resonance energy transfer (TR-FRET) between GFP and terbium in the Ab--product complex. Recombinant mTOR kinase domain, GFP-4E-BP1, and Lantha Ab Tb-anti-p4E-BP1, and TR-FRET dilution buffer were from Invitrogen. All other reagents were from Sigma. All assays were performed in a Corning white 384-well non-binding surface plate using Safire2 plate reader (TECAN) at room temperature. The assay buffer contained 50 mM HEPES pH 7.5, 0.01% polysorbate, 1 mM EGTA and 10 mM MnCl2. To the assay plate, substrate GFP-4E-BP-1 and mTOR in the assay buffer were mixed first and the reaction was initiated by addition of ATP.
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 441.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.7, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing human CYP17 and NADPH-P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69