lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: YRMOYHYKQHTJFI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.42, ALogP 5, HBA 5, HBD 4, PSA 122.28, QED 0.33
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: VVUJAENYXKGABT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.41, ALogP 4.26, HBA 5, HBD 4, PSA 122.28, QED 0.37
Compound (SMILES): NCc1cccc(NC(=O)c2cccc3onc(N)c23)c1
InChIKey: RYNJZHXTYYORJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 282.3, ALogP 2.12, HBA 5, HBD 3, PSA 107.17, QED 0.68
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNS(=O)(=O)c4ccccc4)c3)c12
InChIKey: OMJMLYDFJTVVNK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 422.47, ALogP 3.14, HBA 6, HBD 3, PSA 127.32, QED 0.44
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: HMILTXGBKHOTFE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 404.4, ALogP 3.98, HBA 5, HBD 3, PSA 110.25, QED 0.47
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Cc4cccc(F)c4)c3)c12
InChIKey: HTIVLOYRWDRPOV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 418.43, ALogP 3.66, HBA 5, HBD 3, PSA 110.25, QED 0.44
Compound (SMILES): Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: KVUCPVKYUNFTDC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.49, ALogP 5.47, HBA 5, HBD 4, PSA 109.14, QED 0.3
Compound (SMILES): Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: RGPWYKMLXGHNCZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.47, ALogP 4.73, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: OBLJYGNLZAQGGQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.43, ALogP 3.86, HBA 4, HBD 5, PSA 124.93, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: OPHBGODQXKELTE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 436.42, ALogP 4, HBA 4, HBD 5, PSA 124.93, QED 0.32
Compound (SMILES): Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21
InChIKey: FLYCRDMYTAJQRM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.46, ALogP 3.87, HBA 5, HBD 4, PSA 114.07, QED 0.38
Compound (SMILES): Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cccc21
InChIKey: CNQZSPANPDHALU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.47, ALogP 4.75, HBA 5, HBD 4, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12
InChIKey: MGNAPJSCPJHUFP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.88, ALogP 3.54, HBA 6, HBD 4, PSA 126.44, QED 0.38
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: FJGYGQJTRHDGSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.43, ALogP 3.9, HBA 6, HBD 4, PSA 126.44, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(NC(=O)c3ccn4ncnc(N)c34)c2)cc1
InChIKey: OBNJJMRMHFJKPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.46, ALogP 3.19, HBA 6, HBD 4, PSA 126.44, QED 0.4
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: ITHCVKSAZKJITB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.42, ALogP 3.02, HBA 6, HBD 4, PSA 126.44, QED 0.4
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12
InChIKey: ZRTDVTOMXDEXHC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.88, ALogP 3.54, HBA 6, HBD 4, PSA 126.44, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3ccn4ncnc(N)c34)cc2)c1
InChIKey: GVHVALQJSOXQPV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.43, ALogP 3.52, HBA 6, HBD 4, PSA 126.44, QED 0.42
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: YAPXGSJGQVOMEA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.39, ALogP 3.35, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: YBNKCSHNICXYCG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.42, ALogP 2.63, HBA 6, HBD 4, PSA 126.44, QED 0.55
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: JBYKCUNHSBWUPW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.43, ALogP 3.27, HBA 7, HBD 4, PSA 126.44, QED 0.42
Compound (SMILES): O=C(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIKey: XOHMICFWUQPTNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 256.09, ALogP 2.47, HBA 4, HBD 0, PSA 47.78, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CO)CC2)C(=O)N1
InChIKey: MBENXCXDGKNNSS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 409.44, ALogP 1.74, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCC(CO)C2)C(=O)N1
InChIKey: GJZJWROSQYQKJO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 409.44, ALogP 1.74, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): CCOC(=O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: GFBVNDYUOKZFFJ-KGENOOAVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.45, ALogP 6.38, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(C)(C(=O)O)C1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: CMPXUWQHNHIDPN-XSFVSMFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.45, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21)NS(=O)(=O)C(F)(F)F
InChIKey: OESHADCPCVOHHX-XDHOZWIPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.47, ALogP 5.79, HBA 3, HBD 1, PSA 63.24, QED 0.46
Compound (SMILES): CCCCCc1cn(C2CCOC2=O)nn1
InChIKey: MBZRNDCEPYSBLP-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as inhibition of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 223.28, ALogP 1.5, HBA 5, HBD 0, PSA 57.01, QED 0.56
Compound (SMILES): CCCCCCn1nnnc1C1CCOC1=O
InChIKey: NSTXCHXZOUULBL-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as inhibition of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 238.29, ALogP 1.28, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCCCCn1nnnc1C1CCOC1=O
InChIKey: SFDJQBREWVDGJZ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as inhibition of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 224.26, ALogP 0.89, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCCCCc1nnnn1C1CCOC1=O
InChIKey: JUTWUFVGXHUFTQ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as activation of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.89, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCCCCCc1nnnn1C1CCOC1=O
InChIKey: ROFFJCHENFYDEU-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as activation of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 238.29, ALogP 1.28, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCCCCc1cn(CC(=O)OCC)nn1
InChIKey: OUAGJALTSOTACL-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 coexpressing LuxCDABE assessed as inhibition of 3-oxoC6-HSL-induced quorum sensing activation measured after 4 to 5 hrs by reporter gene assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 225.29, ALogP 1.57, HBA 5, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1
InChIKey: SCHYNEBURMLCDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.37, ALogP 2.66, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1
InChIKey: SQRKGSZJVPRTRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 383.48, ALogP 3.71, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCF)cc3)n2)ncn1
InChIKey: ONJVXOJTVDZPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: IC50 = 395.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.49, ALogP 4.05, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1
InChIKey: DPLQZLXKLQTGRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.44, HBA 7, HBD 1, PSA 80.24, QED 0.51
Compound (SMILES): CC(C(=O)O)c1ccc(N[C@H]2CCC[C@@H]2O)cc1F
InChIKey: RAPNSCJOLDZWBV-NATIJBFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.3, ALogP 2.34, HBA 3, HBD 3, PSA 69.56, QED 0.78
Compound (SMILES): CC(C(=O)O)c1ccc(NC2CCCC2)cc1F
InChIKey: UYFUQKQAQYFPNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 251.3, ALogP 3.37, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(OC2CCCC2=O)cc1F
InChIKey: KTKCZPLFGOBQDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.27, ALogP 2.51, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(OC2CCCC2)cc1F
InChIKey: BMXYLFDEBQVEJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.28, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1
InChIKey: MDPMAXSABUPRJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 548, ALogP 6.43, HBA 7, HBD 2, PSA 117, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F
InChIKey: FUMPWYSZPOXSGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.49, ALogP 5.32, HBA 7, HBD 2, PSA 102.44, QED 0.55
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc1
InChIKey: TUNIPVPSVLSKIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.49, ALogP 1.55, HBA 7, HBD 2, PSA 113.52, QED 0.78
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)C3)cc1
InChIKey: IYGRPQSJSHUJLP-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.52, ALogP 1.94, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)C3)cc1
InChIKey: IYGRPQSJSHUJLP-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.52, ALogP 1.94, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1
InChIKey: LLCAMIQEPODOTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.52, ALogP 1.59, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1
InChIKey: WYMTXCBVHNGIIC-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.55, ALogP 2.23, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)S(=O)(=O)CC3)cc1
InChIKey: BVSJXRHPGPVNHX-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.52, ALogP 1.84, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CS(=O)(=O)CC3)cc1
InChIKey: LZDMNDUELOWCFW-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.56, ALogP 2.12, HBA 7, HBD 2, PSA 113.52, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CS(=O)(=O)C3)cc1
InChIKey: CHANNKWYSHJTBZ-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.53, ALogP 2.08, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CS(=O)(=O)C3)cc1
InChIKey: JPOAQDAFYRTLEO-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.5, ALogP 1.69, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): COc1ccc2c(c1)Sc1cc(OC)ccc1N2
InChIKey: OZYCUQNWECHWDU-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 259.33, ALogP 3.91, HBA 4, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)Sc1cc(C#N)ccc1N2
InChIKey: DTFZXCNEWDUDNS-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.31, ALogP 3.78, HBA 4, HBD 1, PSA 45.05, QED 0.72
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2
InChIKey: FOAQLYANOPOQFD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 274.3, ALogP 3.81, HBA 5, HBD 1, PSA 64.4, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIKey: KFBXICLOJQXDAY-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.17, ALogP 4.57, HBA 4, HBD 1, PSA 55.17, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(I)ccc1N2
InChIKey: LCWQTRWYFQITCC-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.17, ALogP 4.41, HBA 4, HBD 1, PSA 55.17, QED 0.39
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2C
InChIKey: VVBPFJNACIRSHD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 288.33, ALogP 3.84, HBA 5, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): COc1ccc2c(c1)Sc1cc(N)ccc1N2C
InChIKey: MFTXIGCZNMOPDK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 258.35, ALogP 3.51, HBA 4, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CNc1ccc2c(c1)Sc1cc(OC)ccc1N2C
InChIKey: PGBZVCNYBQZMLZ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 272.37, ALogP 3.97, HBA 4, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): COc1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C
InChIKey: NJSPPECWSHBLKO-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 286.4, ALogP 3.99, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2C(C)=O
InChIKey: RQSQPWIBUGPRKQ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 316.34, ALogP 3.75, HBA 5, HBD 0, PSA 72.68, QED 0.62
Compound (SMILES): CC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21
InChIKey: SRWCFWYMQYEDIP-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 286.31, ALogP 3.74, HBA 4, HBD 0, PSA 63.45, QED 0.59
Compound (SMILES): CC(=O)N1c2ccc(O)cc2Sc2cc([N+](=O)[O-])ccc21
InChIKey: WYDWMXVEGIRZGR-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 302.31, ALogP 3.45, HBA 5, HBD 1, PSA 83.68, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(OCCF)ccc1N2
InChIKey: YLFOKDQDWWSPHW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 306.32, ALogP 4.15, HBA 5, HBD 1, PSA 64.4, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2
InChIKey: GHKVPEDYAXRJJK-LZCJLJQNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.24, ALogP 5.13, HBA 5, HBD 1, PSA 64.4, QED 0.36
Compound (SMILES): C#CCOc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2
InChIKey: HJDIBMWHKVHZAP-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 298.32, ALogP 3.82, HBA 5, HBD 1, PSA 64.4, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1
InChIKey: QCJJMPZWBYORGR-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 359.42, ALogP 3.06, HBA 6, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1
InChIKey: GIYFJYMMDKPPIX-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.45, ALogP 3.06, HBA 7, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccco2)cc1F
InChIKey: JSBPAPUFFHHZLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 248.25, ALogP 3.2, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2cccs2)cc1F
InChIKey: INVCKDUZZKHUPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.32, ALogP 3.67, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccoc2)cc1F
InChIKey: KDIWFKFUVQXPCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.25, ALogP 3.2, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccsc2)cc1F
InChIKey: IDENNTNTBJLZFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as inhibition of TXB2 production by EIA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 264.32, ALogP 3.67, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: JONNIXCNDNCDHK-OPXMRZJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.64, ALogP 2.67, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: VKVITVHQCQZPNY-PUUVEUEGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 536.74, ALogP 3.51, HBA 5, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: SDUJONKIPUMXGG-FAQZDJIUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: CULLTURVHZXDJG-OIMINJBOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.69, ALogP 1.4, HBA 6, HBD 5, PSA 131, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: FDYCYWOLTSESDK-FAQZDJIUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.7, ALogP 3.6, HBA 4, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1)C1CCCCC1
InChIKey: MNWPVYOXWIATDM-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.02, ALogP 2.62, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1
InChIKey: YMBRHCWKLURLLM-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.61, ALogP 2.6, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Binding affinity to ML-IAP BIR domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1
InChIKey: XFWGBXCAZQDMAN-BHGWPJFGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 aggregation assessed as reduction in fluorescence after 4 days by thioflavin T-based fluorometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.78, ALogP 6.21, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIKey: BQQUAUHNMYIQBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 aggregation assessed as reduction in fluorescence measured immediately post-compound addition by thioflavin T-based fluorometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.78, ALogP 3.03, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): O=Cc1cc(Cl)cc(Cl)c1O
InChIKey: FABVMBDCVAJXMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 191.01, ALogP 2.51, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(I)cc32)c1C
InChIKey: VUPCSNIDDJPDQG-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Competitive inhibition of VEGFR2 by qPCR method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.39, ALogP 3.8, HBA 3, HBD 3, PSA 77.23, QED 0.4
Compound (SMILES): CN1CCN(CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CC[C@H](O)CO)CC1
InChIKey: DXJMWRCEEVNUJU-VWLOTQADSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 525.09, ALogP 3.59, HBA 6, HBD 3, PSA 80.97, QED 0.33
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GVJKLSTZIFMTKH-CQSZACIVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 2.77, HBA 7, HBD 2, PSA 118.57, QED 0.34
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FKSAZZWWDLYDMN-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1135.85
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AZRPBJJCYWPDIM-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn(-c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)nn3)cc2)cc1[N+](=O)[O-]
InChIKey: GJGYICHDLCLZAL-VMPLJPCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1090.77
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: LEDIEZNRMKDWOE-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1075.75
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: NYDLJIKNIQGBPE-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1047.74
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(NCCNc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: RQFQHOKXKYUOCL-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1081.81
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VPEQHABIEQEEOE-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YOBQZXHKWPNPCD-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 785.44, ALogP 8.56, HBA 9, HBD 2, PSA 111.06, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: AWFFUIWXPFQCTE-HXUWFJFHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.65, ALogP 4.92, HBA 7, HBD 2, PSA 104.58, QED 0.21
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2)cc1[N+](=O)[O-]
InChIKey: CVFFUCGJYBTGIV-HSZRJFAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 584.77, ALogP 4.33, HBA 9, HBD 3, PSA 119.85, QED 0.15
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: QFNAQQXPLODJBZ-USYZEHPZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1033.77
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: ZIRYKEIWOXYRQB-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 907.56, ALogP 8.93, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FFISMHZMMHJWNJ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 850.51, ALogP 9.57, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: UUSBITGVSBSITP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 922.57, ALogP 9.75, HBA 12, HBD 2, PSA 142.29, QED 0.04
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SKQDXOIHVDYYHR-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 894.52, ALogP 9.27, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C
InChIKey: JSQHULXAAXJOKC-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 922.57, ALogP 9.83, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UTFPQSAMSOOBEW-KZXIJLKPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1985.34
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNC(C)C2)nc2c(NCC3CC3)ncnc12
InChIKey: IZLJQTWVVNCVTR-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.59, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNC[C@H]2C)nc2c(NCC3CC3)ncnc12
InChIKey: YLWUQBNYOCEWJH-CQSZACIVSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.59, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.48