lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: AVFCHUYQSZAIFE-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.54, ALogP 1.2, HBA 5, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(I)cc1
InChIKey: GSEYFLJSDKPLAI-KBPBESRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.32, ALogP 0.41, HBA 5, HBD 5, PSA 175.89, QED 0.23
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ncccn2)cc1
InChIKey: VIPIKALUTUDDKU-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.5, ALogP 0.26, HBA 7, HBD 5, PSA 201.67, QED 0.25
Compound (SMILES): Cn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1
InChIKey: YUQQWAKBRAEWQZ-ROUUACIJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.51, ALogP 0.2, HBA 7, HBD 5, PSA 193.71, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)no1
InChIKey: PLIPLRCYJWMTFY-HOTGVXAUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.49, ALogP 0.16, HBA 8, HBD 5, PSA 214.81, QED 0.24
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2csnn2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BFJIOGLKGISOKV-GJZGRUSLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 447.52, ALogP 0.87, HBA 7, HBD 4, PSA 164.37, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-n2cccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UOTSSZSXOLHXGG-ROUUACIJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 1.14, HBA 5, HBD 4, PSA 143.52, QED 0.4
Compound (SMILES): CC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIKey: DKWWEMHIIBBYKQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.54, ALogP 4.44, HBA 5, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): C[N+]1(C)C2CCC1[C@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-SDVBZNEUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-KWOGNLBTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-XSNSTOHYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIKey: YJRASZMPGGZLLW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of c-Kit kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested are dissolved in DMSO to a concentration of 20 mM. These are diluted 30 uL into 120 uL of DMSO (4 mM) and 1 uL is added to an assay plate. These are then serially diluted 1:2 (50 uL to 100 uL DMSO) for a total of 8 points. Plates are prepared such that each kinase reaction is 20 uL in 1x kinase buffer (25 mM HEPES, pH 7.5, 2 mM MgCl2, 2 mM MnCl2, 0.01% Tween-20, 1 mM DTT, 0.01% BSA), 5% DMSO and 100 uM ATP. Substrate is 30 nM biotin-(E4Y)10 (Millipore). C-kit kinase (obtained from Millipore (#14-559) or is prepared as described in U.S. Patent Application Publication Number 2009/0076046, the disclosure of which is hereby incorporated by reference as it relates to this assay) is at 0.75 ng per sample.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 364.84, ALogP 3.91, HBA 5, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(C)n4)nc3)c2c1
InChIKey: QEZRYOVBHVLYKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 3.57, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCOCC5)n4)nc3)c2c1
InChIKey: ZBJOFNRBXVLOMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.1, HBA 7, HBD 2, PSA 91.85, QED 0.5
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCCC5)n4)nc3)c2c1
InChIKey: BLPWIRCAXJRMJZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Fms kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Fms kinase (Invitrogen #PV3249), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 0.5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, 0.01% BSA, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Fms, 30 nM biotin-(E4Y)10 (Upstate Biotechnology) and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 20 minutes at 30 C. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 3.86, HBA 6, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): COc1ncccc1CNc1ncc(Cc2c[nH]c3ncc(C)cc23)cn1
InChIKey: BPZSDIOZLNSESC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.27, HBA 6, HBD 2, PSA 88.61, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1
InChIKey: JTVBTTLMGGYEPR-XJKSGUPXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.44, ALogP 2.88, HBA 8, HBD 1, PSA 101.72, QED 0.66
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1
InChIKey: GYJTUKQKGFMUTI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.43, ALogP 2.25, HBA 5, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): NCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: LTNMFFICGCDWIR-JHLWKMQHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.41, ALogP 2.4, HBA 4, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
InChIKey: BUBDMZSKWQUTPR-WDZFZDKYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 308.38, ALogP 1.58, HBA 6, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1OC
InChIKey: URVWPCBRRQVMJC-WQLSENKSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.43, ALogP 1.86, HBA 6, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): O=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1
InChIKey: RFHUNIXPGHBTTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 274.32, ALogP 0.7, HBA 5, HBD 0, PSA 77.51, QED 0.76
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNCc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: GWTVSEKWJKUHKU-UYRXBGFRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.56, ALogP 3.77, HBA 6, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
InChIKey: LUHOQEHJCOMYJI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 456.38, ALogP 3.89, HBA 8, HBD 1, PSA 80.24, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VIOJTUUTJMPSRP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: IPMCDCHOUVXMRQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.54, ALogP 3.81, HBA 6, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): O=C1N(Cc2cccc(-c3cccnc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWYFTFBSOGXBMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ONVQIMRWQOAOKB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3c2OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: KJCKVHGVQQWMCK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: QVQBRELNCAXZCF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1cc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc2[nH]1
InChIKey: SKLKXAKXZQKETK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PCRQKFMWHPQKKH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: JVQBNXYNNZDXQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.53, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C1N(Cc2cccc3cccnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JSRKOBGHJZTKOT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3279 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DHBHYLLJTLRILL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 462.6, ALogP 5.71, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: LAZFQQSOMFUUKF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CPQDJVJPRAAAAO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.94, ALogP 4.69, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: WUXPKZJKAXKBRE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): Cn1ccc2c(CN3C(=O)CCCC34CCN(c3cnc5ccccc5n3)CC4)cccc21
InChIKey: ITYCFGYDQTYTHU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.56, ALogP 4.67, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-n3ccnn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: XVGFXAQGBMEMLN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2
InChIKey: FAHIANPLXOTJJI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UQDZEOCEKHULPR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: SZSBNPBHAYWCJQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2c[nH]c3ncccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PLYROBNEDAWALN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MFNJDWIRSNXGEX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.56, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): O=C1N(Cc2cccc(-c3ncccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWVRYJFYEUMVAB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): O=C1N(Cc2ccnc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JTBPCXHLACNRFP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3819 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3cnccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MANWMDXZWSBIHD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): Cc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1
InChIKey: DPSCLWDDYMNDKJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.63, ALogP 5.61, HBA 6, HBD 0, PSA 62.22, QED 0.36
Compound (SMILES): O=C1N(Cc2cccc3nonc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PJWQHKSCRITWEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 428.5, ALogP 3.58, HBA 7, HBD 0, PSA 88.25, QED 0.49
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GDBCAXYOLOFJIR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2ncoc2-c2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVFUJAFYBZRTBG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)no1
InChIKey: WZSOKZAEGPUOGO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): Cc1noc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)n1
InChIKey: YDZDZQBHJHYWCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): COc1cccc(-n2cncc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: PDSZTVUWMRKGKW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.59, ALogP 4.23, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc3nsnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVYPQEYTLBZOID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 444.56, ALogP 4.04, HBA 7, HBD 0, PSA 75.11, QED 0.47
Compound (SMILES): Cc1ccc(N)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: MKFWJTCXKSYQBK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.54, ALogP 3.93, HBA 5, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)cc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: BETCEEBWLSLULS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.58, ALogP 3.93, HBA 7, HBD 0, PSA 80.04, QED 0.45
Compound (SMILES): N=C(CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N
InChIKey: ZLOPZXCPZADDAN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 99.2, QED 0.49
Compound (SMILES): Cn1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc21
InChIKey: NEMITPZPAUHBCI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1CCCC2(CCN(c3nc4cc(Cl)ccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: FSQNPAXUADPDOQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.95, ALogP 5.51, HBA 4, HBD 1, PSA 65.37, QED 0.45
Compound (SMILES): Cc1ccc2oc(N3CCC4(CCCC(=O)N4Cc4cccc5[nH]ccc45)CC3)nc2c1
InChIKey: KCMMYXVXOINAMH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.54, ALogP 5.17, HBA 4, HBD 1, PSA 65.37, QED 0.49
Compound (SMILES): Cn1cc(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c2cccnc21
InChIKey: QDAZWKJDVZIOTR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.55, ALogP 4.07, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): Cc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1
InChIKey: MKKQACCARCNABB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): O=C1N(Cc2ccccc2-c2ncco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DLWQIGJVBFVIJX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): O=C1N(Cc2ccccc2-c2ccco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CXETUYDQSRGNBG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.56, ALogP 5.3, HBA 5, HBD 0, PSA 62.47, QED 0.42
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: LQTAWFWESCZMLO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.53, ALogP 4.45, HBA 3, HBD 2, PSA 68.02, QED 0.52
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc3occc13)CC2
InChIKey: XLIKROKXPPGMKW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 1, PSA 65.37, QED 0.53
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc3ccccc3n1)CC2
InChIKey: KZAXTADHTDIFNK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1cc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)nc2ccccc12
InChIKey: DDYKRFYMWLKLMC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.58, ALogP 5.43, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc3nccnc3cn1)CC2
InChIKey: AIDAWRFKCJZKLP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncc3ccccc3n1)CC2
InChIKey: RSXGQEFCZXHYTD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2
InChIKey: QZSHBQLZNKETMJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.54, ALogP 2.9, HBA 7, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): O=C1N(Cc2cccc(-n3nccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RBIXHGMLCUCQHS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccsc2n1
InChIKey: CAQYOJZRKHKRAM-FUHWJXTLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AUEJJEQMGQCKCW-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QAESSIFTPVEYRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 527.65, ALogP 4.47, HBA 8, HBD 2, PSA 100.35, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: USAWUCOOXSXRMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 593.73, ALogP 3.78, HBA 9, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: MQQGYKZCGFDOOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 611.72, ALogP 3.91, HBA 9, HBD 2, PSA 98.87, QED 0.34
Compound (SMILES): Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: CMLXXBAEHGHZRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 653.76, ALogP 3.68, HBA 10, HBD 2, PSA 108.1, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: OOVUFAWLHUGLLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 666.85, ALogP 4.59, HBA 10, HBD 2, PSA 103.17, QED 0.3
Compound (SMILES): CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: KRWGDCDIPMGLNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.43, ALogP 1.77, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIKey: PRRHDZGJWFVLLQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4¿KH2PO4, pH 7.0, 0.008% Trit
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.84, ALogP 3.92, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=CSC(N)=N1
InChIKey: IFZDIAKAFRXVOQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.85, ALogP 3.79, HBA 6, HBD 2, PSA 104.16, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C=CSC(N)=N1
InChIKey: ILCHBMXUEANZSX-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.39, ALogP 3.4, HBA 5, HBD 2, PSA 80.37, QED 0.88