lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): O=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccccn1
InChIKey: WVFJNTNBBZOWRT-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR Assay: In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Accession No. NM_002977). The cell line was provided by investigators at Yale University (Cummins et al, J. Neurosci. 18(23): 9607-9619 (1998)). For dominant selection of the Nav1.7-expressing clones, the expression plasmid co-expressed the neomycin resistance gene. The cell line was constructed in the human embryonic kidney cell line, HEK293, under the influence of the CMV major late promoter, and stable clones were selected using limiting dilution cloning and antibiotic selection using the neomycin analogue, G418. Recombinant beta and gamma subunits were not introduced into this cell line. Additional cell lines expressing recombinant Nav1.7 cloned from other species can also be used, alone or in combination with various beta subunits, gamma subunits or chaperones.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.48, ALogP 3.8, HBA 6, HBD 3, PSA 113.44, QED 0.36
Compound (SMILES): Cc1ccc(O)cc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2
InChIKey: ZQQZSFIPDUAFMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src catalytic domain in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.37, ALogP 2.26, HBA 6, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Br)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: HEFWIGRGDVKSTG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.26, ALogP 3.09, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PPZACZHHARMQQU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.78, ALogP 2.59, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: MBAHGUNQNAJTLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 334.81, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: ONEJEIKQLAZPNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as upregulation of CD69
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.61, ALogP 4.13, HBA 7, HBD 2, PSA 90.4, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CPDXPKUSKNZCQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIKey: KKQGWXPVVNVWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: FMWROTRZBIZHIS-HVQVANDDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 370.47, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MDUHZJCHFSUEGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 790.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.5, ALogP 7.58, HBA 4, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c([C@H]3CCCO3)c2[nH]1.[Na+].[Na+]
InChIKey: BSOLRSNBVIVVMJ-FMOMHUKBSA-L
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase Gyr B subunit by ATPase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.45, ALogP 3.5, HBA 7, HBD 5, PSA 171.58, QED 0.3
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PEYUKFMDCGZLQN-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: TUGLMYZSOPKJOA-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-HDVKRFLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: MQWMIBOBCNOFGX-TYRCWPPYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc 10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in −80° C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 g/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an IC50 of 150 nM.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.96, ALogP 4.99, HBA 5, HBD 1, PSA 83.76, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
InChIKey: ZTHSMBOBTMQWJX-SCTJWGJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc 10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in −80° C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 g/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an IC50 of 150 nM.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.49, ALogP 3.56, HBA 4, HBD 1, PSA 59.97, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIKey: BQDUISPSAOQZDJ-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in -80 C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 ug/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 uM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 ul) was added to the plate then 1 ul of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 ul) was then added, mixed.
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.51, ALogP 3.84, HBA 5, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): CC#Cc1cccc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: YNWCSWFGCSURHN-HAOYJSTOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc 10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in −80° C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 g/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an IC50 of 150 nM.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.55, ALogP 4.84, HBA 4, HBD 1, PSA 59.97, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIKey: UMCUVZSSUIPNCL-SCTJWGJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc 10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in −80° C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 g/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an IC50 of 150 nM.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.38, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): CCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: OYVJXWZSTBCONR-HAOYJSTOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc 10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in −80° C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 g/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an IC50 of 150 nM.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.56, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.71
Compound (SMILES): OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1
InChIKey: WLLOFQROROXOMO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at rat 5HT4S receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 432.52, ALogP 2.63, HBA 8, HBD 1, PSA 86.42, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCO)cc21
InChIKey: BEBRVWJJIIYATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21
InChIKey: TWIULMFSTMZSOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.43, ALogP 4.8, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000717a MAPK14
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: FXGKSQUZKWWQHH-UOAMGUFGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 580.52, ALogP 6.74, HBA 6, HBD 1, PSA 75.43, QED 0.19
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UGAZRSHSXNNYTK-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 80 mins by fluorimetric analysis
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 380.47, ALogP 0.64, HBA 6, HBD 1, PSA 110.58, QED 0.4
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cccs1)C(=O)NCC#N
InChIKey: ATSAUOXACLHIAU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.46, ALogP 0.56, HBA 6, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N
InChIKey: ZBQDQDIFGSIQNP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N
InChIKey: QFGPBWRVGRVYGV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N
InChIKey: HPZTYPMDVWPMGS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2nnn[nH]2)s1)C(=O)NCC#N
InChIKey: BBRREBFQRGNSAL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 425.5, ALogP -0.26, HBA 9, HBD 3, PSA 170.59, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N
InChIKey: SFFJPWKTPDBMSC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N
InChIKey: FNGYFLMRPLYNFW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCC#N
InChIKey: COHDBAOKWSPGSL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.52, ALogP 1.71, HBA 6, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccsc2s1)C(=O)NCC#N
InChIKey: AJQHUNCVRFWZTR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.55, ALogP 1.77, HBA 7, HBD 2, PSA 116.13, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: NCDZABJPWMBMIQ-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged mouse full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: YHIPNNUPWLSIQO-MVEZSNKKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 561.69, ALogP 6.59, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): Nc1nc2c(-c3ccco3)nccc2[nH]1
InChIKey: MJNLEGDDXDONRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 200.2, ALogP 1.8, HBA 4, HBD 2, PSA 80.73, QED 0.63
Compound (SMILES): Nc1nc2c(-c3cccs3)nccc2[nH]1
InChIKey: MYOCPUSBKSPROQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1nc2c(-c3ccsc3)nccc2[nH]1
InChIKey: VHNMVIBGZONBAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1nc2c(-c3ccccn3)nccc2[nH]1
InChIKey: JZRNXAPRPJTGOG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Binding affinity to CAMKK1
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cnc4ccccc4c3)nccc2[nH]1
InChIKey: IEJOMJUTRBOWNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Binding affinity to CDKL5
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: ALOCKGIGFHCPRC-PIJZXYEFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1511.75
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic alpha 1D receptor in rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 1 hr
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal portion of human Brd4 containing bromodomain BD12 expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIKey: PPGSCVIDQKFZTG-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.51, ALogP 5.24, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: WQQRCIURTFHROP-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.92, ALogP 5.59, HBA 3, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): C[C@H](NC(=O)CCCc1ccc2cccnc2n1)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SVOWEHYOENAPDL-SFHVURJKSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.95, ALogP 6.15, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): C[S+]([O-])(CCN)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BCUGFLFNIATCJH-MQJQZHHKSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.4, ALogP -1.8, HBA 12, HBD 5, PSA 227.28, QED 0.23
Compound (SMILES): C[S+]([O-])(CCC(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VRWROWIJENLOTL-DWNRMBSWSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.4, ALogP -1.28, HBA 12, HBD 5, PSA 238.56, QED 0.22
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: JGUQMQCFPAZEKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: WIFOXPKESRHYHE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1OC
InChIKey: RRSLDOYAXGMBNS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1
InChIKey: VLLFJTFIMFAMHU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1OC
InChIKey: IMHKXKVADRFFTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIKey: LVNZBXCFXHFTQC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCCO5)ncnc3c2c1
InChIKey: ZLYKDOBELWDLPU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIKey: FXDMBCMWUZIXKM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ncccc23)ccc1O
InChIKey: PCHBNTHBCBOGKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1cccnc12
InChIKey: YFKSMVOYQWGJMD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: QPLZVYBKAOHSFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: LRWJXPSIMFXALX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIKey: PDKXYUUKFJRUJB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1
InChIKey: XRELQNONUZYLRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIKey: MLGHKWWHCUITRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: PSSIXBATOYCFCT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: ANWBGUZQWHFICY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1cccnc12
InChIKey: JZCFUJHJFZNRMJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2cccnc23)ccc1O
InChIKey: MDCALODNLAWVNI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1nccnc12
InChIKey: IRIJFYWYXXCVCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.23, ALogP 1.22, HBA 6, HBD 1, PSA 77.58, QED 0.59
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-ZOWNYOTGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-BTQNPOSSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-UQKRIMTDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-PFEQFJNWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-ZOWNYOTGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-BTQNPOSSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-ZOWNYOTGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-BTQNPOSSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-UQKRIMTDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68