lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(O)C[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: YDJGBZFJCBSSIW-BIAONDSISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.78, ALogP 6.91, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: RKUOWBKABANAGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.32, ALogP 1.22, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): O=c1oc2ccccc2n1C1CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: HLUMANKIQLSHFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 378.47, ALogP 3.98, HBA 5, HBD 0, PSA 47.61, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2)NC(=O)OC(C)(C)C
InChIKey: BOAJXEFAPWTSFX-FXASYPJLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to PCSK9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1077.24
Compound (SMILES): CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: IHEYGBCKGWCJFS-YFZORBKLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 467.65, ALogP 5.77, HBA 3, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CCC(F)(F)C(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: BFEFMGWNNIZYIF-MIHMCVIASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): CCc1ccc(CN2CC[C@@H](N3CCC(c4ccc(NS(C)(=O)=O)cc4)CC3)C2=O)cc1
InChIKey: SMLUPNGFHKHKSJ-XMMPIXPASA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NR2B in Wistar rat cerebral cortex membrane incubated for 2 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.62, ALogP 3.6, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCCCC1OC(=O)c2cc(NC(=O)c3cccc(NC(C)=N)c3)ccc21
InChIKey: XMKMCVFPODLNRR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin) assessed as nitric oxide production at 1 uM by hemoglobin capture assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 365.43, ALogP 4.75, HBA 4, HBD 3, PSA 91.28, QED 0.39
Compound (SMILES): CSc1ccc(CCC(=O)O)cc1Nc1nc(N2CC[C@H](N)C2)cc(C(F)(F)F)c1C#N
InChIKey: MYBUJCIAPWPVEP-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.5, ALogP 3.99, HBA 7, HBD 3, PSA 115.27, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2)c1c(F)cccc1Cl
InChIKey: QZUQDSDXWBNSPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RORgammat (unknown origin)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.89, ALogP 5.5, HBA 3, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1cnn2c1OCCC2
InChIKey: KDWLPZKGYMXISF-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 human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.51, ALogP 3.24, HBA 8, HBD 2, PSA 145.46, QED 0.42
Compound (SMILES): Cc1nc(N2CCCC2C#N)nc(C)c1CC(=O)O
InChIKey: FKXHMEJVBUQKQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 260.3, ALogP 1.21, HBA 5, HBD 1, PSA 90.11, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(-c4nccs4)cc3)c2-c2ccccc2)cc1
InChIKey: PYNVLLIRGQPWQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60790 nM (pChEMBL 4.21999979019165)
Descriptors: MW 516.61, ALogP 4.95, HBA 7, HBD 3, PSA 132, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(-c3ncnc4ccc(-c5ccnc(N)c5)cc34)cc2F)CC1
InChIKey: IRBNSGDBRRBWDJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.83, HBA 6, HBD 1, PSA 71.17, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: LLXJYUIZLAWRAS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.53, ALogP 6.35, HBA 6, HBD 1, PSA 85.03, QED 0.35
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCCCC1
InChIKey: ROXVAWQKOHHDRJ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 577.2, ALogP 5.34, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)CC(=O)NC)c1C#N
InChIKey: WIJCBRHWPWIQTG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 (350 to 1600 residues) extracted from Escherichia coli BL21 (DE3)-codon plus-RIL cells in presence of SAM and hemimethylated DNA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.51, ALogP 1.89, HBA 7, HBD 2, PSA 135.9, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2cnn(C)c2)cnc1N)C(=O)OCc1ccccc1
InChIKey: DZYPSNOZEINPLB-IBGZPJMESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.47, ALogP 2.56, HBA 7, HBD 2, PSA 112.13, QED 0.58
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCNC3)cc2F)S(=O)(=O)N1
InChIKey: NDDUCBCIMBHOHQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 343.38, ALogP 0.25, HBA 5, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(-c3c[nH]c4ccc(Br)cc34)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2N)cc1
InChIKey: UVGFSRILCFVTQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 531.37, ALogP 5.83, HBA 6, HBD 3, PSA 131.87, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIKey: VVRYDNOYDKMZDA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.53, ALogP 6.47, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(Cl)cc1Cl
InChIKey: AVUVZGGRTLHTNK-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.51, ALogP 5.67, HBA 9, HBD 1, PSA 115.77, QED 0.21
Compound (SMILES): CCCCC(c1cn([C@@H](CSS(=O)(=O)c2ccccc2)C(=O)OCC)nn1)N1CCc2ccccc2C1
InChIKey: STVQCJLSMDNZPZ-AMVUTOCUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 542.73, ALogP 4.79, HBA 9, HBD 0, PSA 94.39, QED 0.24
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CCCC2)nn1C
InChIKey: QHGHVVQISDFQIO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.62, ALogP 5.31, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: YRGOJSTXVSIAPW-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 621.66, ALogP 5.47, HBA 8, HBD 1, PSA 92.95, QED 0.25
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: RNNCKPDFRLHMCS-GFZNETOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 65090 nM (pChEMBL 4.190000057220459)
Descriptors: MW 593.85, ALogP 5.38, HBA 5, HBD 5, PSA 110.02, QED 0.3
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCO2)n1
InChIKey: BDBQHBAZKCEUOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 321.46, ALogP 4.64, HBA 4, HBD 1, PSA 51.58, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: AAZSUGBFROOXKG-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.56, ALogP 2.64, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3cc[nH]c(=O)n3)c2C1
InChIKey: QDWDVHCERBBLJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 3.26, HBA 7, HBD 1, PSA 106, QED 0.35
Compound (SMILES): NOC[C@@H]1CCNC1
InChIKey: ZTLUVRQAZGGKNA-RXMQYKEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 116.16, ALogP -0.51, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2N1
InChIKey: NRFBMOTXWSHNOV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.87, ALogP 4.17, HBA 3, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC4CN5)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: KEMCGKMEZWDWNH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.59, ALogP 2.68, HBA 10, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(Cc3ccnc4ccccc34)c2=O)cccc1C(F)(F)F
InChIKey: VCHIGGCJUACUNI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.42, ALogP 3.68, HBA 6, HBD 1, PSA 94.19, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccon2)c1=O
InChIKey: KHHNZKOSBKXDDS-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.29, ALogP 0.14, HBA 8, HBD 3, PSA 143.89, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2)Nc1c[nH]c2ccc(F)cc12
InChIKey: WMSYPECQYQJFFZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.92, HBA 2, HBD 4, PSA 68.95, QED 0.58
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)c1C
InChIKey: BWCVBYBELCMIIG-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)Nc3ccccc3N)c1)S2
InChIKey: FLZBMCQGNUKPJT-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3n2CCC3)cc1
InChIKey: DMYBNMDWDFVNQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 5.49, HBA 5, HBD 2, PSA 99.24, QED 0.34
Compound (SMILES): CC#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2n1C
InChIKey: LXKDWERIJGQSHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 5.22, HBA 8, HBD 1, PSA 113.22, QED 0.31
Compound (SMILES): CCCn1cc(-n2cc(NC(=O)Nc3ccccc3C(=O)O)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: OSGCSXUUFMDWFY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 789.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.52, ALogP 4.43, HBA 7, HBD 3, PSA 123.18, QED 0.33
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(COC(=O)CCc6ccccc6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: JZGBDPINVCZWRP-UHBSLHIRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 46240 nM (pChEMBL 4.329999923706055)
Descriptors: MW 616.84, ALogP 7.34, HBA 5, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): Cc1c(N)cccc1-c1cn(Cc2ccc(C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: ZKRKGAGTPZTDTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 476.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.45, ALogP 4.24, HBA 5, HBD 3, PSA 104.07, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: ONQUVXLNMPAUKT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2cccs2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: BXPCBLSKILIWOI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.86, ALogP 2.29, HBA 8, HBD 0, PSA 106.3, QED 0.44
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2ncccc2Cl)c1
InChIKey: PFVGIRIKWOUOEL-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: WOAZQVRBSBTOAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)c1
InChIKey: WXTYMQMWFQDDJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 3.38, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: BRMDDRZSCKVPSA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.44, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Fc1ccc(F)c(CN(CCCCCCCCNc2ccnc3cc(Cl)ccc23)c2cc(F)ccc2F)c1
InChIKey: HNXPPODGHVPFCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.04, ALogP 8.9, HBA 3, HBD 1, PSA 28.16, QED 0.13
Compound (SMILES): CC(C)C(=O)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: HOOPJMAWXNFMNR-BFHBGLAWSA-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 preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.38, ALogP 2.76, HBA 6, HBD 3, PSA 100.03, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cccnc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FSVDNPWCMGRIRE-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 518.62, ALogP 3.18, HBA 7, HBD 3, PSA 115.79, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1
InChIKey: RVJNDIWPYMJYSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 6874 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.58, ALogP 5.43, HBA 7, HBD 3, PSA 123.64, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(NCC3CCN(C(=O)OCc4ccccc4)CC3)c3cnn(CCCN4CCCC4)c3c2)o1
InChIKey: QYTWDVXUYHFXAE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.72, ALogP 6.55, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@@H](c3nnn[nH]3)O[C@@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: SYXYJCQSFQDSTC-YZSRSAEDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Binding affinity to recombinant human P-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 858.85, ALogP 0.46, HBA 20, HBD 5, PSA 286.73, QED 0.1
Compound (SMILES): O=C(O)[C@@H]1C[C@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: GBTIHDJVERDYTE-HOTGVXAUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.44, ALogP 4.39, HBA 7, HBD 3, PSA 110.39, QED 0.42
Compound (SMILES): FC1(F)CC2(CCN(Cc3ccc(Cn4nnc5c(Sc6nc7ccccc7o6)ncnc54)cc3)CC2)C1
InChIKey: PMLSLKNTUXUOMQ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.61, ALogP 5.57, HBA 9, HBD 0, PSA 85.76, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BVWXHQKZYHUFNA-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 69.96 nM (pChEMBL 7.159999847412109)
Descriptors: MW 593.11, ALogP 6.01, HBA 9, HBD 1, PSA 102.85, QED 0.22
Compound (SMILES): Cn1c(=O)c2c(c(C(=O)Nc3cccc(C(=O)O)c3)cn2-c2cnn(CC3CC3)c2)c2ccccc21
InChIKey: GDRSJRDGWQZPTG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.51, ALogP 4.04, HBA 7, HBD 2, PSA 111.15, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1F
InChIKey: IUVZMFRHSMIXRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.46, ALogP 3.44, HBA 6, HBD 3, PSA 117.07, QED 0.38
Compound (SMILES): Cc1ccc(OCC[N+](C)(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: XJKKULGHYTXWEU-OAQYLSRUSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.73, ALogP 7.03, HBA 4, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1Cl)c1ncccc1Cl
InChIKey: NSFBPVAUQXVDHN-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.2, ALogP 3.86, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: VJLBINVSPXOBRS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.69, ALogP 7.13, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccc(C)o1)CO2
InChIKey: NDYSTYVXAJRDEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.85, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): OC1CCN(C(=S)SSC(=S)N2CCC(O)CC2)CC1
InChIKey: RCFVRNOIEOWNPQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.57, ALogP 1.85, HBA 6, HBD 2, PSA 46.94, QED 0.51
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OC(C)C(=O)O
InChIKey: XLMZKCZEKOQMGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 4.8, HBA 6, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): COc1cccc(-c2cnc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)c1
InChIKey: MXPJXBSQBJJTSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 414.43, ALogP 3.33, HBA 9, HBD 0, PSA 96.55, QED 0.42
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)C
InChIKey: RHTOVKCGZYPVDF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 375.41, ALogP 3.5, HBA 4, HBD 3, PSA 100.45, QED 0.44
Compound (SMILES): CN1C(=O)C(NC(=O)CN2CCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: LCOBYAIEEZYWJL-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 575.03, ALogP 2.96, HBA 7, HBD 1, PSA 128.46, QED 0.36
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1CCCN1C(=O)c1cncc2ccccc12
InChIKey: GXPQYYAGECLWNZ-DHIUTWEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.02, ALogP 4.17, HBA 4, HBD 1, PSA 65.54, QED 0.53
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: JMDYNHAKHKPDHH-PLRJNAJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455.58, ALogP 5.25, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LSEIKNXGXBGTBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.45, ALogP 4.13, HBA 3, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c(Cl)c1
InChIKey: SDGDWPHHSOAXFF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 521.98, ALogP 5.31, HBA 5, HBD 2, PSA 104.81, QED 0.35
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XRHCHUPAKNTKHE-OVKVCFKUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.51, ALogP 2.35, HBA 7, HBD 2, PSA 119.03, QED 0.58
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) preincubated for 15 mins and measured after 60 mins by Z-LYTE screening
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): COc1ccccc1C1NC(C)(C)C2CC=C(C)C1C2
InChIKey: PWDAOPWOHZADTG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCC4)cc3)ccnc2n1
InChIKey: ZYXMJFAOAGRYTI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 365.39, ALogP 3.36, HBA 6, HBD 2, PSA 93.57, QED 0.53
Compound (SMILES): c1ccc(COc2cccc(-c3ccccc3NCCCn3ccnc3)c2)cc1
InChIKey: DUZYJZPINZPKLB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.5, ALogP 5.63, HBA 4, HBD 1, PSA 39.08, QED 0.38
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2=O
InChIKey: UPZITOJYWOFVHZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 144.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.36, ALogP 4.14, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2cnn(-c3ccccc3F)c2n1
InChIKey: WYVFJQPNGZKYBH-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.37, ALogP 3.49, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: LSPBXQNSJVZPJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(Cl)s4)cc13)CCCC2
InChIKey: IZKHAXNJVMQZEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.84, ALogP 5.08, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LOPMFFNRMXJMAE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.61, ALogP 3.81, HBA 9, HBD 2, PSA 110.73, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: QPNTUOMBTJJQFX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 489.53, ALogP 5.1, HBA 4, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1ccc[nH]1
InChIKey: JXNMAIOWXZMZKJ-SANMLTNESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.57, ALogP 2.07, HBA 6, HBD 4, PSA 115.92, QED 0.2
Compound (SMILES): Oc1ccc(-c2c(O)c(O)c(-c3ccc(O)c(O)c3)c3ncsc23)cc1
InChIKey: GVNBKWIZAIOTBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.38, ALogP 4.16, HBA 7, HBD 5, PSA 114.04, QED 0.34
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccccc3F)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: PFBYDACNSVMMCR-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.84, ALogP 5.52, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: FAYSHZVDWADZMD-NRFANRHFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.71, ALogP 3.97, HBA 9, HBD 2, PSA 123.05, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cc2ccc(F)cc2nc1Cl
InChIKey: ZJMGXAVEOBDECI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 420.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.82, ALogP 3.9, HBA 4, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): COc1ccc(C2NC(C)(C)C3CC=C(C)C2C3)cc1
InChIKey: CLDJQDDTGKQJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
InChIKey: ONVVSAPUZNAOJN-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.65, ALogP 5.35, HBA 8, HBD 1, PSA 115.35, QED 0.31
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC(O)C1
InChIKey: QGNOTMDZVJXMTP-RPWUZVMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 1, PSA 45.59, QED 0.66
Compound (SMILES): CC(O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)n1
InChIKey: HXHMZCKTHIDEJW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.86, ALogP 1.97, HBA 9, HBD 2, PSA 146.11, QED 0.46
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCN(C)CC1
InChIKey: SAUNAQDXILRHLM-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.56, ALogP 5.26, HBA 6, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1C
InChIKey: WEZUMNVDFZKZOE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 357.41, ALogP 0.52, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4COCC4C3)nc2OC(C)C)c1
InChIKey: QWIXFEUAXZQEDH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.53, ALogP 3.2, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: PSBNSNOQRQNDBU-RINPGPTCSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 755.24, ALogP 5.08, HBA 8, HBD 3, PSA 149.29, QED 0.12