lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: ZGBFRMFQFVXTAA-NLMOZGTASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 541.62, ALogP 5.43, HBA 7, HBD 4, PSA 103.86, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)cc2C(F)(F)F)CC1
InChIKey: DSSDRHZLTASVQY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 564.61, ALogP 5.3, HBA 6, HBD 2, PSA 81.98, QED 0.32
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XHHRYYIEFNUMAA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.6, ALogP 4.85, HBA 8, HBD 3, PSA 129.37, QED 0.08
Compound (SMILES): CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O
InChIKey: AQCKKGIVKOHRLM-HBFAXEOFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.49, ALogP 4.91, HBA 4, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RMSNLMYIWIRKKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 543.43, ALogP 6.79, HBA 6, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: REEOSLJMDKKLQA-UXSWERMXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: BKWOFDJZGMDOEV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1cn(C)c2ccccc12
InChIKey: HMHKNANDGNLUDF-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 3.88, HBA 4, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccccc3)c2cc1OCCOC
InChIKey: FIEPRWDRWNAAFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 3.42, HBA 7, HBD 1, PSA 74.73, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: DBSRTQWUAJYMBG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.6, ALogP 5.15, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): CC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: NDDRQNPOOVHZLD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 220.23, ALogP 0.29, HBA 3, HBD 1, PSA 72.63, QED 0.74
Compound (SMILES): Cc1cc(-c2cc(F)c(CN3Cc4cnn(CC5CCCO5)c4C3=O)c(F)c2)ccn1
InChIKey: OQSRMTFFQUJQBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.45, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NGWQJASQUDGVHW-QUUDXTMPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 845.98, ALogP -3.62, HBA 13, HBD 10, PSA 335.36, QED 0.12
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)C2CC2)c(=O)[nH]1
InChIKey: PSNNVJBDUZUMRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 396.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.66, ALogP 3.72, HBA 5, HBD 2, PSA 94.74, QED 0.48
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CNC(=O)CCN1CCOCC1)C1CCCCC1
InChIKey: CNJKDQGPBAWNRY-UIOOFZCWSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 20.82 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.82, ALogP 3.76, HBA 7, HBD 3, PSA 112.66, QED 0.33
Compound (SMILES): CN(C)C1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: SJQYAXRVIGRFHM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.38, ALogP 1.33, HBA 7, HBD 0, PSA 62.45, QED 0.73
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: YXXHEAFOIWFEOP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.47, ALogP 4.93, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIKey: XOYHIZFFYQMTQZ-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H](N=C=S)C1
InChIKey: PLFDDFGQNYLLCB-KDURUIRLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.45, ALogP 4.42, HBA 3, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: DWNPXNAHHXBEHF-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.93, ALogP 5.4, HBA 4, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ALPLHMIVEMIBKQ-NSOVKSMOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 544.65, ALogP 3.53, HBA 5, HBD 4, PSA 139.62, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)OC)c(NCc2ccco2)cc1Cl
InChIKey: ZXVVEPHOJILHNA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 55950 nM (pChEMBL 4.25)
Descriptors: MW 358.8, ALogP 2.24, HBA 6, HBD 2, PSA 97.64, QED 0.77
Compound (SMILES): O=C(c1cccnc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: KGUPMNPQQKPSPM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.85, ALogP 2.11, HBA 6, HBD 1, PSA 88.32, QED 0.73
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-NVHIMHAJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): N#Cc1cnc(NCc2cncnc2C(F)(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: WRHOONMCSKWHRY-OKILXGFUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.39, ALogP 3.09, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-MAEOIBBWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): Oc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCN3CCCCC3)cc2)c1Cl
InChIKey: XQTOSTBXZWCEEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.12, ALogP 7.57, HBA 4, HBD 1, PSA 35.94, QED 0.29
Compound (SMILES): CCCCOc1nc(OCC2COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: BMLSVSXCXUNNCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.52, ALogP 2.85, HBA 7, HBD 1, PSA 94.95, QED 0.59
Compound (SMILES): COc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: BPJSKNIQUAVMRO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 208.05 nM (pChEMBL 6.679999828338623)
Descriptors: MW 634.75, ALogP 5.68, HBA 7, HBD 3, PSA 142.47, QED 0.19
Compound (SMILES): CCCCCCNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QPBBNXKVXYUVFN-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 495.58, ALogP 1.34, HBA 6, HBD 3, PSA 137.57, QED 0.3
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: ITJVUXRCRIWUBZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 379.49, ALogP 3.09, HBA 5, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccc(NC(=O)c3ccccc3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: LCGHNGYFEPHTHN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 528.49, ALogP 6.57, HBA 5, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BTIIJGSQWGQYEV-KSGXWREISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 951.14, ALogP 3.65, HBA 10, HBD 4, PSA 181.96, QED 0.17
Compound (SMILES): CCCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: QSNZSGWIGQEXLD-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 371.41, ALogP 3.96, HBA 6, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VRLSKIBTDZRRRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.44, ALogP 2.84, HBA 9, HBD 2, PSA 153.53, QED 0.28
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: XHCFRLYYAHKBST-UJONTBEJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.5, ALogP 3.55, HBA 7, HBD 1, PSA 84.36, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)NC(C)CO)n([C@@H](C)c2ccccc2)n1
InChIKey: ARMRSVHBTPXQQX-KIYNQFGBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.39, ALogP 0.96, HBA 5, HBD 3, PSA 96.25, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2
InChIKey: NIFMCNPVVQGRGF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.49, ALogP 5.51, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: WZSVWNVCSFTJKR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 3.82, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CN(C)C(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: JYHNLDQTJYGLIQ-MDZDMXLPSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.38, ALogP 4, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2ncc(CNCCO)s2)C1=O
InChIKey: SFKQKJSWIIVYIP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.56, ALogP 3.42, HBA 7, HBD 2, PSA 87.16, QED 0.52
Compound (SMILES): O=C1C(Cc2cccc3ccccc23)C(c2ccccc2)=NN1c1ccccc1
InChIKey: PXYRVJMEIQKPDO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.46, ALogP 5.45, HBA 2, HBD 0, PSA 32.67, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(C)cc3)cccc21
InChIKey: ASDPUGGZVOQWMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 321.49, ALogP 4.54, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CCn1c(Sc2cccc(F)c2)cc(=O)n(O)c1=O
InChIKey: YJQXLQCSUYBZRK-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.3, ALogP 1.56, HBA 6, HBD 1, PSA 64.23, QED 0.69
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nncc3c2F)c1=O
InChIKey: GFRIMQHCZPUTQX-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 545.86, ALogP 3.89, HBA 10, HBD 2, PSA 119.98, QED 0.34
Compound (SMILES): COc1ccccc1CNC(=O)CSc1cn(C)c2ccccc12
InChIKey: QXWSJHHADNHGQN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.45, ALogP 3.6, HBA 4, HBD 1, PSA 43.26, QED 0.7
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JNNOQIIIKZZGMK-AJQTZOPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CZXCVWRAIWGWFO-MUDPAQQWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 732.89, ALogP 1.3, HBA 9, HBD 8, PSA 230.95, QED 0.07
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(-c4ccccc4)ccc23)cn1
InChIKey: PBQTVWCBJXALKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 274.33, ALogP 3.63, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): O=C(O)c1cc(Cl)c2oc3ccccc3c(=O)c2c1
InChIKey: XMSOQTUJOFAGGK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCN(C)C)c2C1=O
InChIKey: JLLFKJYJJKUOBY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 476.53, ALogP 2.09, HBA 6, HBD 1, PSA 103.02, QED 0.68
Compound (SMILES): O/N=C(/NCc1cccs1)c1ccc2occc2c1
InChIKey: IPLCKNAUOFWJNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.33, ALogP 3.42, HBA 4, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3F)n1)CN(C)CC2
InChIKey: UUIZNBOKGHFPHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 422.46, ALogP 3.2, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: SFNKWDQGTZTQKS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 438.56, ALogP 2.98, HBA 6, HBD 5, PSA 111.2, QED 0.23
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DITCJYFSYYGWOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br
InChIKey: NOFFJHQFGONLBN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 414.67, ALogP 4.3, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3occc3c2)cnc1Cl)c1ccccc1
InChIKey: BISVNIHJSBYMOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.83, ALogP 4.34, HBA 5, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): COc1cccc(CN2CCN(C(=O)/C=C/c3ccc(O)c(OC)c3)CC2)c1
InChIKey: LKWAWCURQIZFSV-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.46, ALogP 2.77, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1[C@@H](C)O
InChIKey: MSOLQAURKOZQJZ-YJWDFKAOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.81, ALogP 4.01, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): Nc1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: YWWCNBVZAPXISR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.4, ALogP 4.65, HBA 5, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): CCCNC(=O)c1cc(C(=O)NC)oc1[C@@H](C)c1ccccc1
InChIKey: VNJFNJDJIJEBIT-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.39, ALogP 2.93, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc[nH]4)c(=O)[nH]3)cc21
InChIKey: OZURCRPUMJSFFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.45, ALogP 3.77, HBA 5, HBD 2, PSA 92.25, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CAOFNAXBJJEHOP-VZNYXHRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DLKUKWUHCCFYTF-VCAIXKDPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 371.53, ALogP 3.58, HBA 6, HBD 3, PSA 75, QED 0.72
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1cccnc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UYQUAINZYZTAMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.52, ALogP 2.5, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2ccc(N3CCN(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: YLQIGGIFOQEJNU-RTBFYXABSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1092.34
Compound (SMILES): Nc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: PATYDKPLTHCAIE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.25, ALogP 3.58, HBA 4, HBD 4, PSA 104.45, QED 0.35
Compound (SMILES): O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: NEZCPCJFQLUVCA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.38, ALogP 3.9, HBA 5, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCC3NC(=O)NC3=O)CC2)c1
InChIKey: ZTXHJEYYFHYUGQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.39, ALogP 0.33, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C(CN1CCN(c2cc(=O)n(-c3ccccc3)c3ccccc23)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: OTNWCMXOAWZXEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 556.09, ALogP 5.53, HBA 7, HBD 1, PSA 70.47, QED 0.3
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(Oc3ccncc3-c3cnn(C)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TZPZKXKJIHSBNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 526.53, ALogP 4, HBA 9, HBD 1, PSA 113.04, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WJCQBCJQXAGNFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 361.42, ALogP 2.58, HBA 5, HBD 1, PSA 89.54, QED 0.8
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)N2CCc3c(cnn3-c3ccc(F)cc3)C2)CC1
InChIKey: CZLJYPJYFIGCJC-SAABIXHNSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.5, ALogP 3.41, HBA 4, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): Cc1ncccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: YQFQRBJOGFHEDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.45, ALogP 4.39, HBA 7, HBD 0, PSA 72.35, QED 0.44
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIKey: GMWZZCSAOCEZCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.56, ALogP 4.94, HBA 2, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): CCN1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: LPOWXECFUKWOIX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 930.06, ALogP 9.3, HBA 11, HBD 2, PSA 163.24, QED 0.08
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2ccccc12
InChIKey: WNUYDQTVYLYPAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.49, ALogP 4.99, HBA 4, HBD 1, PSA 76.38, QED 0.45
Compound (SMILES): S=C=N[C@H]1C[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: HWBJOLGBXMIBHP-HDICACEKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.41, ALogP 4.5, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): O=C(O)C/C(=C\c1ccc2ccccc2c1)c1nc2ccccc2s1
InChIKey: XLJNEWAQDYGAJP-SFQUDFHCSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 5.46, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C3=NCCO3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: LODMKEQAFLTIQQ-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 875.99, ALogP 3.03, HBA 15, HBD 3, PSA 231.55, QED 0.1
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)F)cc2Cl)c1
InChIKey: RUEILOCMXSQKEF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.7, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1ccc(CNC2CC23CCc2ccccc23)cc1OC
InChIKey: QLRUDMCNKCTIBP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
InChIKey: SXLSVAUFMVIGBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 499.64, ALogP 5.04, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC(C)C(CN1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FCTARDXQUCNONN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 442.56, ALogP 3.8, HBA 4, HBD 1, PSA 70.24, QED 0.65
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](c2nc[nH]n2)CC1
InChIKey: HJTYEMVQAIHJNA-AKAXFMLLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.45, ALogP 4.24, HBA 7, HBD 3, PSA 115.2, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SGISJFMUNFAJLG-LMFRPUSQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 901.06, ALogP -3.09, HBA 13, HBD 10, PSA 344.23, QED 0.13
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: BXRYWEUVCDCBRM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.36
Compound (SMILES): N#Cc1cc(-c2nc(N)cc(O)n2)ccc1OCc1ccccc1
InChIKey: ZWITVQPZZHUROM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.34, ALogP 2.88, HBA 6, HBD 2, PSA 105.05, QED 0.77
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: MFELMVIOEPJSJX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.7, ALogP 4.34, HBA 3, HBD 1, PSA 59.42, QED 0.9
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: GFOGLQFOHVYPCS-IPJNOFJESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.38, ALogP 2.55, HBA 9, HBD 4, PSA 145.33, QED 0.33
Compound (SMILES): O=C(O)[C@H]1NC[C@@H]1CCCB(O)O
InChIKey: SXSNVWOSAGGXOM-WDSKDSINSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 187
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)c1
InChIKey: VYDDFPZEAIUBBH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.58, ALogP 6.42, HBA 5, HBD 1, PSA 71.95, QED 0.32
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CCC(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: JJYCENBZIMIWTM-KGSXXDOSSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 614.65, ALogP 3.71, HBA 11, HBD 5, PSA 200.01, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO
InChIKey: MRBKLRFUACDMAJ-CQSZACIVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.45, ALogP 1.21, HBA 6, HBD 4, PSA 123.24, QED 0.45