lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
InChIKey: YKRMLRJYNNXEFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human serum by Ellman's method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.49, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N3CCCC3)cc1)n2CCC(C)C
InChIKey: OTAPKDHJFYJWDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 490.65, ALogP 5.75, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): CC[C@H](CC(F)(F)F)NC(=O)N(CC)C(c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(C)(F)F
InChIKey: UPRYKUIFRBALAJ-MJTSIZKDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 544.53, ALogP 5.27, HBA 7, HBD 1, PSA 93.88, QED 0.35
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(C)C)CCN31
InChIKey: RONNIRFRDOTBOC-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.58, ALogP 5.87, HBA 6, HBD 1, PSA 53.52, QED 0.47
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc3c(c2)ncn3-c2ccccc2)cc1
InChIKey: OKQBCSHKMAYKNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.46, ALogP 3.63, HBA 8, HBD 2, PSA 107.09, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1
InChIKey: FPIFZCNDELXVOF-CMDGGOBGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.25, ALogP 2.9, HBA 4, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIKey: ORCDRDYWPJRKDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 21 degreeC by fluorescence spectroscopy based
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 297.29, ALogP 1.99, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4ccccc4C(F)(F)F)c3c(=O)[nH]2)CC1
InChIKey: MIHUNSFBVYLIJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.39, ALogP 2.65, HBA 5, HBD 3, PSA 103.69, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nc1CNC(=O)c1ccc(F)cc1
InChIKey: HPTNGCABTNBXQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.35, ALogP 4.14, HBA 4, HBD 1, PSA 70.71, QED 0.67
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CCOC3)s2)c1
InChIKey: JZRRCGQQCZGHEA-AUSIDOKSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.67, ALogP 4.48, HBA 6, HBD 4, PSA 74.42, QED 0.36
Compound (SMILES): Clc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: USJCTMANOKLICO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 5.5, HBA 4, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): Cc1n(Cc2ccccc2)cc[n+]1CCc1ccc(O)cc1.[Br-]
InChIKey: JVYCHEZKVUQMRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.39, ALogP 3.08, HBA 2, HBD 1, PSA 29.04, QED 0.72
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
InChIKey: XSSSFTAWSNPAAF-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.47, ALogP 5.89, HBA 5, HBD 1, PSA 83.21, QED 0.4
Compound (SMILES): Fc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
InChIKey: SGGZGKKEXFETAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): COc1cccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
InChIKey: JWZKZJAACJKGHX-RQSWOZRGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.47, ALogP 2.14, HBA 9, HBD 3, PSA 109.86, QED 0.46
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc2OCC(C)C)c1
InChIKey: KXHNYEGAFGLSKZ-JXAWBTAJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.43, ALogP 4.83, HBA 5, HBD 2, PSA 91.58, QED 0.4
Compound (SMILES): NC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: KPONHBIIXAVKPD-DACRQWOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 484.51, ALogP 0.09, HBA 11, HBD 5, PSA 177.87, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2Cl)n[nH]1
InChIKey: HEZJUNLLHMMEGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 461.92, ALogP 4, HBA 8, HBD 4, PSA 133.4, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: DTVNAEHYBVIKTD-BHGWPJFGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.43, ALogP 6.21, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): CNC(=O)N(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: FISSFKZTKHNKSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.39, ALogP 1.75, HBA 7, HBD 2, PSA 109.5, QED 0.79
Compound (SMILES): CN(c1cnccc1SC(C)(C)C(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: OWALINRAGGOCBA-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.47, ALogP 4.83, HBA 5, HBD 1, PSA 77.22, QED 0.64
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RUOXNQGHBFJAES-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 580.73, ALogP 0.19, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): OCCOCc1ccc(-c2noc(-c3ccc(OCC[18F])c(C(F)(F)F)c3)n2)cc1
InChIKey: FJLDXKYVYZQADI-GJQNQZCXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.37, ALogP 4.28, HBA 6, HBD 1, PSA 77.61, QED 0.41
Compound (SMILES): C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIKey: ZYLWPLCMORTKOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 500.49, ALogP 4.73, HBA 10, HBD 2, PSA 128.45, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(F)cc3)n2)c1
InChIKey: CFONCXPZRIAORQ-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: HCNCMWMXAIIDDD-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 576.64, ALogP 3.6, HBA 4, HBD 2, PSA 98.82, QED 0.27
Compound (SMILES): Cc1nc(COc2ncccn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIKey: FEWBODJQASUDNH-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.44, ALogP 4.73, HBA 8, HBD 1, PSA 81.02, QED 0.46
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1
InChIKey: HIBLJTJFHVLUBG-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC1Cc2nc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2Oc2cc(C(=O)O)ccc21
InChIKey: HHIBAOXFSHQOQW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 537.4, ALogP 7.65, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): COc1ccc2c(Cc3nc4cc(-c5c(C)noc5C)ccc4n3[C@H]3CC[C@H](O)CC3)cc(=O)oc2c1
InChIKey: GVHXHKYABARWDN-MEMLXQNLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.57, ALogP 5.49, HBA 8, HBD 1, PSA 103.52, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1
InChIKey: OFKVPHJCTQRMDU-FVRDMJKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 3.47, HBA 4, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JSRXQKQUBCSKBL-JUEKKKGUSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2936.35
Compound (SMILES): [Cl-].c1ccc(CCCn2c3ccccc3c3ccn4c[n+](-c5ccccc5)cc4c32)cc1
InChIKey: UKNXNMGZTRFZKP-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.52, ALogP 5.96, HBA 2, HBD 0, PSA 13.22, QED 0.32
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)C1Cc1ccc(-c2ccccc2)cc1
InChIKey: WXAHTPRHWBPDPW-OCMBVBNHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 818.07, ALogP 6.24, HBA 7, HBD 3, PSA 137.15, QED 0.12
Compound (SMILES): CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-](F)(F)O2)cc1
InChIKey: PVXQJYXODFZTBR-KAVGSWPWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 38.69 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.27
Compound (SMILES): Oc1cc2c(cc1O)-c1cc3ccc(O)c(O)c3c[n+]1CC2.[Br-]
InChIKey: MXKGSZFIDLVIFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's colorimetric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.3, ALogP 2.17, HBA 4, HBD 4, PSA 84.8, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIKey: FPYGKAYEAQATFI-HOTGVXAUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 1.43, HBA 5, HBD 3, PSA 121.28, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)COC3)cc1
InChIKey: WYQMGZZINWLBBT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: MYYKSFBZFHETDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(Cl)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ACIJFONVNGZIMF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.81, ALogP 3.65, HBA 5, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): COC(=O)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: BUSLJPUNSKZHGO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).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, MA, 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).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.49, ALogP 2.52, HBA 8, HBD 2, PSA 127.66, QED 0.37
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(CN(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: DYRRVVFOUCKIRC-FNZWTVRRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.61, ALogP 4.18, HBA 6, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): Cc1n[nH]c2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c12
InChIKey: WDFNZYWCVCBCDC-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.55, ALogP 2.73, HBA 7, HBD 4, PSA 141.92, QED 0.4
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc1
InChIKey: PQIGHHMHQPNLTN-CIAFOILYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.39, ALogP 3.98, HBA 4, HBD 1, PSA 69.97, QED 0.39
Compound (SMILES): O=C(NCCCCCCCCCCCCOCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KHWBEBRHEZTQDK-LMQVKLHQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1112.38
Compound (SMILES): Cc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CDXPROXOSQAADD-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 4.59, HBA 3, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): N#Cc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: NVASULWOVJHINL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).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, MA, 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).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.46, ALogP 2.61, HBA 7, HBD 2, PSA 125.15, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)NC3)cc1
InChIKey: PQNOSFDFWDGAKF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.12, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: JZODIZVZXTYVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 398.62
Compound (SMILES): C=CC(=O)NCCCCCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SUOYSAAIQMEWCB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.58, ALogP 2.74, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): Clc1ccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)cc1
InChIKey: HWUWNFWEFPZCPR-IOHHAYIISA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.31, ALogP 6.2, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(F)c1
InChIKey: BPMIWQZEVFNGCT-NQIIRXRSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.37, ALogP 2.67, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: IXYVCRBEHASOTP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.36, ALogP 4.21, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CC1(C)CN(c2ncnc3sc(C(=O)NCC4CCNCC4)nc23)c2ccccc21
InChIKey: NQKUBPWGXDRNCR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.56, ALogP 3.25, HBA 7, HBD 2, PSA 83.04, QED 0.67
Compound (SMILES): Clc1ccnc(-n2ccc3ncccc32)n1
InChIKey: QPNVVUPSBGLECA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 230.66, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)OC(C)(C)C)cc1
InChIKey: YUNPMCWXVUVVSZ-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 715.29, ALogP 2.77, HBA 7, HBD 6, PSA 183.83, QED 0.14
Compound (SMILES): O=C(Nc1cccnc1N1CCN(C(=O)Cn2cnc3cccnc32)CC1)c1cccc(Cl)c1
InChIKey: MGYITSXSLGGZTJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 475.94, ALogP 3.08, HBA 7, HBD 1, PSA 96.25, QED 0.48
Compound (SMILES): CS(=O)(=O)NCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: ITRRXFSMYRXBSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 469.57, ALogP 4.33, HBA 5, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccccc3)cc2)c1
InChIKey: JSWVYHFTVIMFIX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.45, ALogP 4.06, HBA 3, HBD 2, PSA 88.84, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H]2CCOc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: KYVBBJIEKCCZTM-OLZOCXBDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.91, ALogP 4.31, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-JKSUJKDBSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIKey: KHYXXPXLEAQCEO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 610.54, ALogP 5.09, HBA 9, HBD 1, PSA 105.06, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: LNQBRNWRXOUUPQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.18, ALogP 9.71, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): O=C1CC(c2ccccc2Cl)Oc2c1c(O)cc(O)c2[C@@H]1CCCC[C@@H]1O
InChIKey: QFPNZXCPEGVHSA-YPAJAPFXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.85, ALogP 4.48, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KIAKJNRDKPGTQR-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 465.56, ALogP 1.88, HBA 9, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cn2ccnn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: CIJNEEAZACWPNP-LZJVKYBRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.56, ALogP 4.75, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cc(Br)c(O)c(Br)c1)=NO2
InChIKey: AEBCAZWEMFVRHE-FUHWJXTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 659.95, ALogP 4, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): CCOc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: OCHKSWDKEBBQSG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 353.81, ALogP 4.71, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccnc1Cl)CC2
InChIKey: WACRPCLSZAVYTO-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 299.76, ALogP 3.96, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CC(Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO
InChIKey: PIJPEZHKJKJZHS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM as substrate and measured by fluorescence assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 461.56, ALogP 5.19, HBA 4, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(OC)c5)c4c3c2)cn1
InChIKey: VMMREKSYABLHJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 483.53, ALogP 2.75, HBA 9, HBD 2, PSA 110.19, QED 0.39
Compound (SMILES): CC1(C)[C@H](C(=O)OCOc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: NFBIFRGJRDPCEK-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.52, ALogP 0.87, HBA 8, HBD 1, PSA 128.31, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCN(CC)CC1
InChIKey: TZFDDLITXPIGMJ-OHUMZHCVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.01, ALogP 2.05, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1F
InChIKey: ZGVHOERMFFOQEE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.94, ALogP 3.41, HBA 7, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1
InChIKey: ZQXXVCXFDRFOAC-NUXNZHGMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.45, ALogP -2.64, HBA 6, HBD 9, PSA 176.82, QED 0.24
Compound (SMILES): CCOC(=O)CCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: DKVLUPHCHVGISN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 479.62, ALogP 4.63, HBA 6, HBD 0, PSA 62.32, QED 0.51
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)oc2cc1C
InChIKey: WAZYUDWPQWJPCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.84, ALogP 5.93, HBA 5, HBD 1, PSA 98.27, QED 0.33
Compound (SMILES): O=C(CCP(=O)([O-])[O-])N1CC(OC[C@@H](O)P(=O)([O-])[O-])[C@H](n2cnc3c(=O)[nH]cnc32)C1.[Na+].[Na+].[Na+].[Na+]
InChIKey: GUTAZEVYCQCAIH-GRZPVHHXSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.3, ALogP -2.05, HBA 9, HBD 6, PSA 228.4, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIKey: RKXXBQGUAYYTQE-XCPBYIKRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 507.55, ALogP 0.49, HBA 11, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2nonc12
InChIKey: AQYRGKTXMOCZAM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.51, ALogP 2.78, HBA 7, HBD 2, PSA 117.43, QED 0.64
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: GZBTUUGHMVQMEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.82, HBA 3, HBD 2, PSA 46.06, QED 0.69
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](Br)[C@H]2S1(=O)=O
InChIKey: XTSGDWNXXLPRPU-GMXVVIOVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 402.27, ALogP 1.24, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OC1CCCC1
InChIKey: VIIQKLSWPSBHRZ-QFDQERAOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 661.8, ALogP 4.99, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): Cc1cc2c(F)c(Oc3cc(Nc4cccc(CS(C)(=O)=O)c4)ncn3)ccc2[nH]1
InChIKey: OSLGMPUZBUSUDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.47, ALogP 4.49, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1
InChIKey: VYVXBIICKRWTCF-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 721.91, ALogP -0.44, HBA 7, HBD 13, PSA 302.1, QED 0.05
Compound (SMILES): Cc1nccc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: SPVPBNOTYMSIKC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: LAGWYIRRSPYNAO-SANMLTNESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 678.16, ALogP 6.82, HBA 7, HBD 3, PSA 103.66, QED 0.2