lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIKey: HVCCYRAHPMMFKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.62, ALogP 6.57, HBA 9, HBD 1, PSA 100.27, QED 0.21
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)[C@@H](C)c1cn(C)nc1-2
InChIKey: ZRMMURATFWTDRN-FUPFOCIHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 445.53, ALogP 4.07, HBA 8, HBD 2, PSA 105.04, QED 0.55
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cc(C(F)(F)F)ccc12
InChIKey: JVWIDOHMLSJWDY-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 548.42, ALogP 4.76, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC3CC3)cc1)n2CCC(C)C
InChIKey: WQLNYWUJHDKKSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.62, ALogP 5.41, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCC(F)(F)C2)cn(C)c1=O
InChIKey: MJNGYBSMQLOFPS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.4, ALogP 2.19, HBA 5, HBD 1, PSA 80.64, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(C(F)(F)F)cn1
InChIKey: PWWOVZGPCYCIRH-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.55, ALogP 2.72, HBA 10, HBD 3, PSA 171.94, QED 0.24
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: YMPALHOKRBVHOJ-KBMKNGFXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.43, ALogP 2.91, HBA 6, HBD 1, PSA 94.83, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIKey: JSSFSRDUSRBMJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.47, ALogP 3.73, HBA 8, HBD 2, PSA 126.18, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: SRCZEDAPLBWSCL-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.08, ALogP 5.27, HBA 10, HBD 2, PSA 137.49, QED 0.26
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(F)c2)o1
InChIKey: VBSUAZVPDWCIIG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(C)c1
InChIKey: HRAAIJSEKMCMMS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIKey: SJODBNDWQKERIN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Screen Quest Fluo-8 No Wash Calcium Assay Kit: Ca2+ influx was measured in HEK-293 cells stably transfected with the receptor using Screen Quest Fluo-8 No Wash Calcium Assay Kit (AAt Bioquest®). Briefly, once inside the cells, the lipophilic blocking groups of Fluo-8 are cleaved by non-specific cell esterases, resulting in a negatively-charged fluorescent-dye that stays inside cells. Its fluorescence increases upon binding to calcium. When HEK-293/P2X7 cells were stimulated with BzATP, Ca2+ entered the cells and the fluorescence of Fluo-8 NW increaseed. The dye absorption spectrum was compatible with excitation at 488 nm by argon laser sources and its emission wavelength was in the range of 515-575 nm.To routinely test the compounds, HEK-293 cells stably transfected with rat P2X7R were seeded overnight in growth medium at 10000, 15000 or 20000 cells/well in 384-well plate, according to the level of response after thawing. 24 hours later, the medium was removed and the cells were pre-loaded at RT for 1 hour with 20 μL/w of Fluo-8 NW prepared in Tyrode 0.3 mM Ca2+/Mg2+-free. Compounds of the invention were tested at 8 concentrations (4 replicates for each concentration): 10-3.16-1-0.316-0.1-0.0316-0.01 and 0.00316 μM, in the same plate.Compounds were tested at FLIPRTETRA according to the following method:    first injection at FLIPRTETRA of 10 μL of 3× test compound (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+DMSO 0.5% final concentration)    5′ incubation    second injection at FLIPRTETRA of 15 □L of 3× BzATP at ECK) (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+BSA 0.0003% final concentration)    Fluorescence recording for 3′Between one plate and the following, tips were extensively washed with water, then with 100% DMSO and finally with water to avoid carry-over inside the tips.The effect of the test compounds was measured as percent inhibition vs a reference antagonist and IC50 values were calculated accordingly.
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.59, ALogP 5.29, HBA 6, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CCNC3)n2)c1
InChIKey: OWAGTWKYNYBRRD-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 483.42, ALogP 5.17, HBA 7, HBD 4, PSA 86.79, QED 0.36
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCC(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)CC4)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: NWHXHTQTESHVJT-BMLXFIOCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1808.23
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3cccnn3)nn2)ccc1Cl
InChIKey: AKHXWEWUJFWZAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c2)cn1
InChIKey: XGEBOBAOVSOQCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.46, ALogP 4.22, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-DWCFMXGVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): CONC(=O)Nc1ccc(-c2oc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: SSCGERKHENZEDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 605.6, ALogP 4.49, HBA 9, HBD 2, PSA 119.97, QED 0.24
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1COC1
InChIKey: FJDRFUYWOVFIPP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.46, ALogP 1.16, HBA 9, HBD 1, PSA 99.21, QED 0.54
Compound (SMILES): COc1ccc(SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)cc1
InChIKey: KRDUKFLZZKMMPR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.44, ALogP 4.39, HBA 7, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-YMDFIQGPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC(=O)O)c(O)c1C(=O)O
InChIKey: VXDLLQMNOWPXIV-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.41, ALogP 3.88, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(C)(=O)=O
InChIKey: KGOSNKFSABKICK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.66, ALogP 3.65, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: PCJSWXIBXCRFJH-NSHDSACASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.36, ALogP 3.45, HBA 5, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(n2ncc(C)c2Cl)CC1
InChIKey: NYZDWMFGNZAIER-OLZOCXBDSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.86, ALogP 0.32, HBA 5, HBD 2, PSA 110.32, QED 0.68
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-DXMSMQRWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCCCC3)nc21
InChIKey: VABPMBUVUJGNLI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.46, ALogP 4.2, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C)c(Cl)c3cccnc23)cn1
InChIKey: ZELXHOCJMVBKRQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.01, ALogP 5.16, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): COC[C@@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: KOZNFQBNKITETG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2Cl)o1
InChIKey: QBYBAQWBSASMTL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): COCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: JYCQSYBSMIPDLR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.92, ALogP 4.58, HBA 7, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RAMQOEBTONSQRF-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) incubated for 2 hrs in presence of staurosporine by fluorescence based analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 472.5, ALogP 2.4, HBA 7, HBD 3, PSA 160.7, QED 0.3
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc2ccccc2c1
InChIKey: PRMAAJZJEODIFN-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.62, ALogP 3.46, HBA 9, HBD 3, PSA 159.05, QED 0.22
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2noc(C)n2)cc1
InChIKey: JPVHOGWXZNTUSP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.54, ALogP 2.44, HBA 10, HBD 1, PSA 129.42, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCn5ccnc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KRVUJADOXCFNQH-PBBNPIHESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.5, ALogP -0.64, HBA 12, HBD 4, PSA 171.16, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HIAJBTWGHOLFLJ-YXSRGAMWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 42068 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1499.85
Compound (SMILES): Cn1nc(C2=CCCNC2)c2ccccc21
InChIKey: GKEOXJWUZOSTIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 213.28, ALogP 1.95, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CJDSQNSAHPDXGA-LHQZBKMHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1694.09
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: UEBMIJOFAXSWAN-OVJZRAFVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 610.97, ALogP 0.21, HBA 12, HBD 6, PSA 236, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCC(O)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: IRHZSVBBIKYBRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 591.07, ALogP 3.93, HBA 10, HBD 5, PSA 159.14, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1
InChIKey: STRWGDVCXTZCIE-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.7, ALogP 4.48, HBA 9, HBD 3, PSA 141.44, QED 0.3
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: XMLVRVJKPFRWFJ-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 512.56, ALogP 3.45, HBA 9, HBD 5, PSA 159, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccc(F)cc23)c1
InChIKey: KDWNVZXLHSMELQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human partial length EGFR (R669 to V1011 residues) L858R/T790M mutant expressed in mammalian expression system by KINOMEscan analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.58, ALogP 5.13, HBA 7, HBD 3, PSA 85.42, QED 0.31
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(C)cc23)C(=O)NC1=O
InChIKey: FKTLOCWPOUPTFL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c3c4cc(O)c(O)cc4oc(=O)c3n(CCc3ccc(O)c(O)c3)c12
InChIKey: MZVVHVOQOOOKNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.42, ALogP 3.48, HBA 11, HBD 6, PSA 186.73, QED 0.15
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(C(F)(F)F)c1
InChIKey: HPKPRXOHNCNKLQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 315.25, ALogP 0.82, HBA 4, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CC[C@H](OC)[C@H](F)C1
InChIKey: HTIDHSSEZIZOAR-LLSQANQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12D mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.5, ALogP 5.24, HBA 7, HBD 1, PSA 72.4, QED 0.45
Compound (SMILES): O=c1onc(Cc2ccccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: HPSLLUGZXKNDAJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.77, ALogP 3.91, HBA 4, HBD 0, PSA 48.03, QED 0.85
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIKey: URRKQSFCFTURGQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.55, ALogP 5.14, HBA 6, HBD 1, PSA 80.48, QED 0.4
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CC[C@@](C)(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XAMVMFUEEIAGIK-KTDXBBLPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP -0.16, HBA 11, HBD 5, PSA 173.57, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VECJFBGUJFUMHB-BBRYINCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3360.86
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCCO)nc(Cl)nc32)[C@@H]1O
InChIKey: XPDCMYDFTMAEIL-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.94, ALogP -0.33, HBA 12, HBD 6, PSA 209.38, QED 0.1
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c(O)c1
InChIKey: YHNUNOGANIZCOM-ONEGZZNKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Mixed type inhibition of DPP4 (unknown origin) using varying concentrations of GP-BAN as substrate assessed as inhibition constant
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.73, ALogP 3.36, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: FTSAWKSGYOJZKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.02, ALogP 5.48, HBA 8, HBD 3, PSA 130.64, QED 0.26
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C(=O)OC)c2)o1
InChIKey: SXKJOBRLLQISNB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 600.64, ALogP 3.86, HBA 12, HBD 3, PSA 181.42, QED 0.14
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: SLFBVRLOCMYRCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.43, ALogP 2.38, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
InChIKey: STGJTJNMUPPEMH-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.83, ALogP 3.08, HBA 5, HBD 2, PSA 94.62, QED 0.74
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: XZCFYJNDRKRMLX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.6, ALogP 4.66, HBA 8, HBD 1, PSA 99.88, QED 0.35
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-URMJIZPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 Nsp9 assessed as dissociation constant by Mass spectrometry analysis
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cccc(F)c2F)CC1
InChIKey: ZKZWPBRADQXNNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: WIOVOFCYNTYNJH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2741.4 nM (pChEMBL 5.559999942779541)
Descriptors: MW 551.99, ALogP 5.98, HBA 8, HBD 4, PSA 125.44, QED 0.19
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZFIFMHZQHDPZDW-JSOSNVBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 680.82, ALogP 4.02, HBA 7, HBD 2, PSA 92.25, QED 0.26
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(C)(C)O)n1
InChIKey: ILMYAITZJAJSEG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.5, ALogP 1.78, HBA 8, HBD 2, PSA 118.81, QED 0.58
Compound (SMILES): CC(=O)N1CCC(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: IZUMILHHEASTCT-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP -0.59, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): COCCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: RFNVBWUONVRXJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 399.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.86, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: UZTVFIJYDQIRSV-MZNJEOGPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.52, ALogP 5.39, HBA 3, HBD 2, PSA 40.29, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CCC#N)n2)sn1
InChIKey: BXKBUWYXXKDGHW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.53, ALogP 3.25, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): Cn1ncc2c(NC3CC(C)(C)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: HCYKOBCSQYXSTE-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.49, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)ncc12
InChIKey: PVBPOVZFQNCQGW-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.38, ALogP 2.89, HBA 6, HBD 1, PSA 77.63, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1
InChIKey: MYUMSTXWLOXCNA-HKBQPEDESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 552.65, ALogP 5.52, HBA 5, HBD 3, PSA 96.69, QED 0.23
Compound (SMILES): COc1ccc(Cc2noc(=O)n2CC2CCC(F)(F)CC2)cc1
InChIKey: KCIMPNNGZAGARQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.35, ALogP 3.26, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@@H]1O
InChIKey: ODBDXFQGDOCNKR-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.94, ALogP 0.34, HBA 11, HBD 4, PSA 180.36, QED 0.16
Compound (SMILES): CC(C)N(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: ADTBZOLAEWCHRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.47, ALogP 4.53, HBA 4, HBD 2, PSA 65.04, QED 0.52
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: PVYPDHWLPDKVGD-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.56, ALogP 3.63, HBA 9, HBD 2, PSA 137.49, QED 0.41
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N4CCc5ncccc5C4)CC3)CC2)c1Cl
InChIKey: DRDNXPOWBJOJRJ-RZFKFIIISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 510.13, ALogP 5.14, HBA 4, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: KNSMOAXIFSMQRE-HQWTYURQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 499.6, ALogP 5, HBA 4, HBD 3, PSA 77.59, QED 0.32
Compound (SMILES): COc1ccc2c(c1OC)c1c3c4c(cc5c(c42)OCO5)CCN3C(=O)C1=O
InChIKey: RTJHIRJIKJCFFV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.35, ALogP 2.82, HBA 6, HBD 0, PSA 74.3, QED 0.51
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: WSCXJGNFPOLARW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.53, ALogP 5.47, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): C=CCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1
InChIKey: JVYIBORKSLBZQA-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells assessed as inhibition SHH-YnPal tagging measured after 7 hrs by cell-based tagging assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 376.91, ALogP 3.68, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): NC(=O)C[C@@H](C#Cc1cccnn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GZPTWEABBIUVMB-QUCCMNQESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): COc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: AWJRGJDWDSIBEM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.84, ALogP 2.01, HBA 8, HBD 3, PSA 102.91, QED 0.59