lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCN(C)CC1
InChIKey: FVTPRTJSPBRRCH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 1.86, HBA 9, HBD 1, PSA 93.22, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PEICIAVUWSXRGP-KXQKXUNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.87, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCSC(=S)N2CCCCC2)c1
InChIKey: JVSYOGDIPVRFMX-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.55, ALogP 3.24, HBA 6, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(S[C@@H]4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: YBCFFJLDKVTSPF-XMMPIXPASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIKey: PUBCIQPVAYGFEN-UVLCOCDESA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: NZGSFCATMJSTEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.5, ALogP 5.53, HBA 6, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: FILBHLMAZQOSRM-CWBDRXANSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.73, ALogP 5.23, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): O=C(CSc1nnc[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UUKXOVBCMOZQNC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of His6-tagged TEAD4 (unknown origin) autopalmitoylation preincubated for 30 mins followed by alkyne palmitoyl-CoA addition for 30 mins prior to CuSO4/TBTA/TCEP/Biotin-Azide master mix addition and measured after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.51, ALogP 4, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2C)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SGWJRVUEKKKZMZ-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/GST-tagged TCF4 protein-protein interaction in human HCT-116 cells incubated for 24 hrs by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 848.85, ALogP 6.96, HBA 15, HBD 5, PSA 224.81, QED 0.05
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZQUMUXSGKIACDN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 325.46, ALogP 2.17, HBA 3, HBD 2, PSA 58.36, QED 0.9
Compound (SMILES): O=C(O)Cc1c(O)c(F)cc2c1-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: MVPJMEDWDFMGBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.27, ALogP 1.36, HBA 4, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): Cc1cc(N2CCC3CCN(C)CC32)nnc1-c1ccc(C#N)cc1O
InChIKey: JZAUDSVZINNTNL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9
Compound (SMILES): CCN(C)c1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: FPOSPBCZUZYGID-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.42, ALogP 1.93, HBA 7, HBD 2, PSA 84.89, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCCN(C)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: JAZATXJDPGDNLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 604.12, ALogP 4.11, HBA 10, HBD 4, PSA 142.15, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCCC2)cn(C)c1=O
InChIKey: AUCGDESGMDBTDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.45, ALogP 2.34, HBA 5, HBD 1, PSA 80.64, QED 0.86
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: PJHNQVWNIKALTO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1116.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 558.05, ALogP 5.47, HBA 9, HBD 4, PSA 134.67, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccnn4C)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: JVCNXAORTVNADE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.04, ALogP 5.33, HBA 9, HBD 2, PSA 115.66, QED 0.25
Compound (SMILES): CC(=O)NCCc1c(C(O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: IKMAOHBEEBJHDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.83, ALogP 3.58, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NFWLCSRZYLNMRU-PUHABZHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3)c(C#N)c2)[se]c1C(=O)O
InChIKey: DJWSKQZSUPNTPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.27
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4C[C@H](O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YTXKMZOGMURVMI-PYOAPYPISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP -1.33, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): Cn1ncc2c(N[C@H]3C[C@H](F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-YDHLFZDLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCc1ccc([C@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: XOWRDKFVISJWEW-XDPFUSSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 775.92, ALogP 7.25, HBA 11, HBD 1, PSA 139.29, QED 0.1
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccc(F)cc1
InChIKey: QLFCWKOBGHTBLK-KPKJPENVSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.54, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ncsn3)nn2)[C@H]1O
InChIKey: LFIRTILFTSHBRZ-WZYWGQKZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.37, ALogP 1.88, HBA 11, HBD 3, PSA 126.41, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-PZHUPROXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): N#Cc1ccc2c(CCNc3ccc(S(F)(F)(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIKey: DODVGTHDEMMYPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 431.39, ALogP 6.05, HBA 3, HBD 3, PSA 88.91, QED 0.41
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC#N)c4)ccc32)cc1OC
InChIKey: CAWABSRZIMATJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.47, ALogP 3.18, HBA 8, HBD 1, PSA 106.99, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@H]5NCC[C@H]54)c23)c1
InChIKey: GFEVOBQWEKTOLR-HUUCEWRRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.87, ALogP 3.48, HBA 5, HBD 2, PSA 80.63, QED 0.71
Compound (SMILES): O=C1c2ccc(F)cc2CN1[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: CWJWYHOMIFRSIU-TZMCWYRMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.28, ALogP 3.02, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: YBHCSYSMWLYGNC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.38, ALogP 3.56, HBA 9, HBD 5, PSA 128.11, QED 0.3
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C1
InChIKey: LLXUFTFQOVBHRV-YOEHRIQHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.49, ALogP 4.41, HBA 4, HBD 3, PSA 73.05, QED 0.54
Compound (SMILES): NC1CCC2(C=Cc3ccc(Cl)cc3O2)CC1
InChIKey: XBNDWTZPGUHFNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.74, ALogP 3.39, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: NSWHOKQEFLTDFA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2910.2 nM (pChEMBL 5.539999961853027)
Descriptors: MW 566.02, ALogP 6.54, HBA 8, HBD 4, PSA 125.44, QED 0.17
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)c(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: FWKQVEJQEQRFGU-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.38, ALogP 3.71, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIKey: VETKCCXTZNZVKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZVVOQZSWKRKBQX-BVBHFADKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 1.69, HBA 6, HBD 3, PSA 122.83, QED 0.47
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(F)cc1
InChIKey: RLLYGUACXVTUPR-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.32, ALogP 1.51, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CS(=O)(=O)C1CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIKey: IZLPVZRBYUZNIS-PKHIMPSTSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 431.32, ALogP 3.75, HBA 4, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc2)CC1
InChIKey: LYYKJBQTIFDJMU-UNOMPAQXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.53, ALogP 2.99, HBA 7, HBD 2, PSA 72.86, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: MPQGVBMJVACFBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.48, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: PSLVYMOQZYJOOS-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 454.61, ALogP 4.6, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CNC(C)C(=O)c1ccc2occc2c1
InChIKey: GKZGRACLZFHCFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 203.24, ALogP 2.22, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CCCC1
InChIKey: FICCKZPDRHVIJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): O=C(CBr)C1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIKey: MCCARFAICRWFBH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to GFP-flag-tagged human NLRP3 transfected in HEK293T cells assessed as equilibrium dissociation constant measured after 40 mins by MST assay
Measurement: Kd = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 267.04, ALogP 0.61, HBA 5, HBD 0, PSA 103.35, QED 0.32
Compound (SMILES): COc1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)ccc1CNC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: HISPQXKGBMUIPU-MTJYQENUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 750.68, ALogP 6.26, HBA 10, HBD 1, PSA 122.5, QED 0.09
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: YDXGLXSGGLHGPG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 835.92, ALogP 4.22, HBA 12, HBD 2, PSA 189.03, QED 0.22
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIKey: RRLNDAGZFQOBBH-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 595.7, ALogP 3.42, HBA 9, HBD 3, PSA 132.55, QED 0.27
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@H]1CNC[C@H](CO)C1
InChIKey: XCPILZLSNRMARV-CRAIPNDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.93, ALogP 2.48, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(OCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: BVKQTONZIDNKTM-SSDOTTSWSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 23780 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.3, ALogP 1.4, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1Cl
InChIKey: KJKPPWDQIYGDKU-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 15403 nM (pChEMBL 4.809999942779541)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIKey: SDXLEIDIYQSYQN-KGICCARTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.11, ALogP 5.32, HBA 9, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(F)F)cc4)cc23)c1
InChIKey: BAENLCOORYABGD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.43, ALogP 5.51, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cncc(OCCF)c2)cc1Cl
InChIKey: QQFRNJFVBOYLNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 276.7, ALogP 3.62, HBA 3, HBD 0, PSA 45.91, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCC(O)c2ccccc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: VJSWTUJGZJKHBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.54, ALogP 2.46, HBA 8, HBD 5, PSA 148.16, QED 0.25
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: QXRLGMWYTMNWST-BYYHNAKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 550 nm light by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.35, ALogP 5.5, HBA 5, HBD 2, PSA 89.07, QED 0.33
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@@H](C)N)nc3c2cnn3C)cc1Cl
InChIKey: FTLCUYRHXKKNOB-LLVKDONJSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: LAJCSSWPGDDWCX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.38, ALogP 3.06, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2O[C@H](n3cnc4ncnc(N)c43)C[C@H]2OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4ncnc(N)c43)C[C@@H]2O1
InChIKey: JACGZEJSYCJGIA-QAFJFTLSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in presence of lipofectamine 2000 by QUANTI-Luc assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): C[C@@H](NCC1CN(c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: BQIOLVWGBPTQJU-XPJVCIPQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.53, ALogP 5.79, HBA 4, HBD 2, PSA 61.8, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: WKCLLRPFCAPVDU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 2.92, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: KETLJEMYQCTPSI-OJMQJXDZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of human sigma 1 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.41, ALogP 2.23, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cnc(CNC4CCOCC4)cc3OC)c12
InChIKey: USMXRTAFTGQCQY-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): Cc1cnc(OCc2nnn(-c3cccc(C(F)F)c3)c2C)nc1
InChIKey: VCMPLIZYKYHCOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.33, ALogP 3.19, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): O=C(CCCc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: QXAVAHXJLMSIGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 299.37, ALogP 2.78, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1
InChIKey: FAJFZWRIIDOQRK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.5, ALogP 2.56, HBA 8, HBD 1, PSA 89.98, QED 0.47
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Br)cc1F
InChIKey: WIXFWLWNLQJGAI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.49, ALogP 3.46, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC=C(C)C
InChIKey: JWRCWVHWZMJADV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.49, ALogP 2.48, HBA 8, HBD 1, PSA 89.98, QED 0.52
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIKey: VMBRRMNXXVZGCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 4.28, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): N#C/C=C/c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(C#N)c(Cl)c4)nc3N)cccc2c1
InChIKey: RXXGEBPXQBMTIJ-NSCUHMNNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac and sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and measured for 20 mins
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.92, ALogP 4.06, HBA 9, HBD 2, PSA 150.48, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(C(=O)N6CCOCC6)cc5)c4C)nc23)C1
InChIKey: DEMLPSYWHXUJGZ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 656.61, ALogP 4.1, HBA 8, HBD 2, PSA 125.45, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: TWNBFLYFNRTBNB-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C(=O)O)cc1C
InChIKey: MMXTYSPDHINYGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 270.33, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CN1CCN(c2nc(N)nc(C[Se]Cc3ccccc3)n2)CC1
InChIKey: WAEJJMMPQBTBEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7614 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nncs1
InChIKey: BOOCGYQJICPSDC-VIFPVBQESA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1cc(CN(C)CC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: WZYVYKLZGBKAKL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.48, ALogP 3.46, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCCCC2)nc1NCc1ccccc1
InChIKey: IFBAVXLTVQJQBJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 4.64, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2c(C)cn3CC2CCCCC2)c2c1CCCC2
InChIKey: FHXUJAUNZJKJPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 591.76, ALogP 6.18, HBA 5, HBD 3, PSA 104.68, QED 0.22
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5sc(C)nc5C)cccc34)CC2)s1
InChIKey: DYHPWCVLZAKILQ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 616.8, ALogP 4.12, HBA 12, HBD 2, PSA 142.54, QED 0.3
Compound (SMILES): CC(=O)N1CCc2c1ccc(Cl)c2Cl
InChIKey: FSLARAPYXMNEFP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of full length human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 230.09, ALogP 2.9, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): OCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIKey: ACFWCPZFEIDRAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.39, ALogP 3.73, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2C3CCC2COC3)nc1Nc1ccc2[nH]nnc2c1
InChIKey: WQQDFWSJBHKHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 444.52, ALogP 1.68, HBA 8, HBD 3, PSA 128.37, QED 0.52
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: NFRXZIOVKXQHSF-UFTMZEDQSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc2c(C3CCN(CC4(O)C5CC6CC(C5)CC4C6)CC3)c(C)nn2c1
InChIKey: QSSAFMJRJQJFKL-YNMSWQDYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.63, ALogP 3.76, HBA 5, HBD 2, PSA 69.87, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1c(F)cccc12
InChIKey: YDJJQDWERNWGPC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 268.25, ALogP 1.89, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1ccc(-c2cnc([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)c(Cl)n1
InChIKey: JLRBAVZPDZQFGE-LJQANCHMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.41, ALogP 4.57, HBA 8, HBD 2, PSA 138.13, QED 0.18
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccsc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: HTSNJIBRBCIQKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9983 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 4.94, HBA 7, HBD 1, PSA 67.6, QED 0.27
Compound (SMILES): O=C(Nc1cccnc1)c1ccncn1
InChIKey: XXRVKFISKZLEQI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 200.2, ALogP 1.12, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): CCCN(CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIKey: XIDCICLXZSWQGO-WUFINQPMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.08, ALogP 6.37, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: LZMGFBSYUJBWOZ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 526.1, ALogP 4.96, HBA 6, HBD 2, PSA 65.04, QED 0.33
Compound (SMILES): CN(c1ccc(F)cc1)[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: OAFMAMFQRUUJFC-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.29, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.84