lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4I)ccc3o2)cc1
InChIKey: YBYPRHRZISAFEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.29, ALogP 5.82, HBA 5, HBD 1, PSA 98.27, QED 0.21
Compound (SMILES): Cc1ccc(-c2ccc(CN3CCC(O)(Cn4cnc5c(-c6ccc(CN)cc6)n(C)nc5c4=O)CC3)c(Cl)c2)s1.Cl.Cl
InChIKey: KOMVBCKKNFGLOX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 589.17, ALogP 4.97, HBA 9, HBD 2, PSA 102.2, QED 0.28
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)ccc1-c1c(-c2ccncc2)n[nH]c1C
InChIKey: DWSADSSMZPDBSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): [O-][n+]1c(-c2ccc3ccccc3c2)nc2ccccn21
InChIKey: JBUNPPZHFJRXSJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 2.79, HBA 3, HBD 0, PSA 44.24, QED 0.39
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cccc(O)c2)o1
InChIKey: DEFUQEYGXTTXJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: DXCRXRKPZWPTGN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 55.23 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.86, ALogP 4.6, HBA 6, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3CC(C)(C)O)n[nH]1
InChIKey: RMCAGUHGYJKFNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.91, ALogP 3.64, HBA 8, HBD 4, PSA 116.57, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: NWUHVPDLGVKCLC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 455.54, ALogP 4.19, HBA 5, HBD 2, PSA 100.63, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C1=O
InChIKey: FTRZCCMLFPUDEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.72, ALogP 4.12, HBA 8, HBD 2, PSA 103.59, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: YDWUBTNYJQSCJQ-YADHBBJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 582.66, ALogP 2.02, HBA 9, HBD 2, PSA 154.5, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1)B(O)O
InChIKey: IHZUWEWVSFPMAS-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.13
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: CUBLWUFXJONSLJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 555.6, ALogP 7.77, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-NQIIRXRSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@@H](c3ccncc3)CC2)c1
InChIKey: IQNOBOSIDWEVKC-NUJGCVRESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 338.45, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccn1)c1[nH]ncc1[N+](=O)[O-]
InChIKey: OTSHTQSPIKHBMM-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length human cGAS expressed in Escherichia coli BL21 (DE3) incubated for 2 hrs in presence of ATP by RF-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.29, ALogP 2.63, HBA 5, HBD 2, PSA 113.81, QED 0.57
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)C2)N2CCN=C12
InChIKey: GUSDVPDBGQNJJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.64, ALogP 4, HBA 6, HBD 2, PSA 94.27, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: VHFQTNPQFWVGAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.89, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccc(Cl)cc2)CC1
InChIKey: GIJAGVVUINZQIV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.79, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CC1(C)COc2ccccc2C1N
InChIKey: MWSQQDIZPIJJJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 177.25, ALogP 2.1, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(N=C=S)cc3)[nH]c2c1=O
InChIKey: BPJQQDPYIWZQJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 327.37, ALogP 2.22, HBA 6, HBD 2, PSA 95.9, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: HNDCXNQIWWRZEP-IKGGRYGDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 482.58, ALogP 1.35, HBA 7, HBD 3, PSA 143.14, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1F
InChIKey: SBXLDIIYLBJRNW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.44, ALogP 4.03, HBA 6, HBD 4, PSA 118.27, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1O
InChIKey: GWJLLJSMCLUZPE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.44, ALogP 5.04, HBA 5, HBD 4, PSA 94.48, QED 0.42
Compound (SMILES): O=C(O)C=Cc1ccc(-c2ccc(OCC(=O)NO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: YJMADWAPLKRSFA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM as substrate and measured by fluorescence assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 447.53, ALogP 4.8, HBA 4, HBD 3, PSA 95.86, QED 0.32
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2O)c1
InChIKey: XWPLBQLRJHWYFZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 4944 nM (pChEMBL 5.309999942779541)
Descriptors: MW 218.21, ALogP 1.58, HBA 4, HBD 2, PSA 75.35, QED 0.8
Compound (SMILES): [11CH3]Oc1ccc(Cc2ccncc2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: XVLDVMKSXURTJL-BJUDXGSMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 321.34, ALogP 3.65, HBA 5, HBD 0, PSA 78.15, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WKHCBWVUQBHPPE-DZCXQCEKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1003.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1
InChIKey: IFNOXIVCXLZZNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 615.72, ALogP 7.76, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)N2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: GUCAKADRDVCUDM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.36, ALogP 1.75, HBA 5, HBD 1, PSA 92.78, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: QBWHEFPEYWVSNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.44, ALogP 3.23, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: OCBMOLNYYBXAOK-ZYARABBUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 504.03, ALogP 5.34, HBA 3, HBD 3, PSA 87.3, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VIXASABXXQAZHN-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 3265.68
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5n[nH]c(=O)o5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: AUSYSFGFIKJASG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 170.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 577.05, ALogP 2.28, HBA 11, HBD 3, PSA 161.09, QED 0.26
Compound (SMILES): O=c1cc(CC2CCOC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: OBJOUFMFNHGBSV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.48, ALogP 2.72, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1
InChIKey: MBHOTGNJINNDPM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome in presence of NADPH measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.29, ALogP 4.2, HBA 7, HBD 0, PSA 61.54, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-MAEOIBBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin)
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: UQKNCQXHKZNFDX-VGOFRKELSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.52, ALogP 2.98, HBA 5, HBD 3, PSA 107.55, QED 0.56
Compound (SMILES): COc1cc(CN)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: BQAILKWZTQNDNZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.38, ALogP 3.09, HBA 5, HBD 1, PSA 76.86, QED 0.8
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1
InChIKey: ZZZKYISFJDITPS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.63, ALogP 3.84, HBA 6, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: LERCEIGOROJLAY-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.57, ALogP 6, HBA 5, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): COc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: YQSNGENSKDWUNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)nc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: LNZLTSAHYFRENL-ZEVJAHDQSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 515.44, ALogP 5.85, HBA 5, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): Cc1[nH]c(-c2csc(NC(=N)N)n2)c2c1C(=O)CC(C)(C)C2
InChIKey: DRJITSMHAYLRJA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 317.42, ALogP 2.91, HBA 4, HBD 4, PSA 107.65, QED 0.5
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: FXTSYVWTYWOYBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.37, ALogP 1.18, HBA 6, HBD 3, PSA 127.31, QED 0.66
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CCCOc5ccccc54)cc32)C(=N)N1
InChIKey: CTDJSVJRZFOZMC-FCHUYYIVSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.6, ALogP 4.47, HBA 5, HBD 3, PSA 103.75, QED 0.57
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2cc(O)no2)c1
InChIKey: YENZLOICJNDRKG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.73, ALogP 4.12, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): C[C@H](CN)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIKey: CMDIADSAZCFCCT-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human recombinant MNK1 by measuring phosphorylation of biotinylated peptide TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.34, ALogP 2.87, HBA 6, HBD 1, PSA 78.58, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: MBIWELOVLSUPFE-GITLDSMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.52, ALogP 1.97, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2nnc(N3CCC(Nc4nnc(NC(=O)Cc5ccccc5)s4)CC3)s2)nn1
InChIKey: WFCPAHSEXBEQNZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 69.12 nM (pChEMBL 7.159999847412109)
Descriptors: MW 657.83, ALogP 4.48, HBA 13, HBD 3, PSA 155.74, QED 0.17
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: GQQACFXEDGTPFK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 893.45, ALogP 6.27, HBA 13, HBD 5, PSA 207.3, QED 0.05
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nc(C)n(C)n4)n3)cc2)CC1
InChIKey: OTZMTHGIMAXGIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.04, ALogP 5.45, HBA 8, HBD 2, PSA 100.86, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C2CCC3(CC2)CC(C(=O)O)C3)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: KUTLXSJPJBJARC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.49, ALogP 5.48, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: GAMHYLRQXHJKEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 46.49 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.41, ALogP 3.76, HBA 4, HBD 2, PSA 75.82, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(c1nc3c(C(N)=O)cccc3[nH]1)C(C)C)C(=O)N2
InChIKey: ZYPRPLRGMSHRRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 591.67, ALogP 5.38, HBA 6, HBD 4, PSA 159.24, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1OC1CCCC1)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: WRQVUPRGVGFSGN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 400.5, ALogP 4.16, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Clc1ccc(-n2ccnn2)c(Cl)c1Cl
InChIKey: SPCKDTZYQJUULE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 248.5, ALogP 3.23, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(-c3ccccc3)cc2C)[C@H]1NC(C)=O
InChIKey: REPISTRJMLWTBH-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 482.6, ALogP 4.75, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CC1
InChIKey: KQBIQSVMSPEZDP-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 352.45, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): CCNc1ccc2nn(-c3ccc4nc(C)n(C)c4c3)c(=O)c(-c3ccc(C(F)F)cc3)c2n1
InChIKey: RCFPQFGPFWWUPQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 460.49, ALogP 5.01, HBA 7, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): NOCc1cccc(-c2ccccc2)c1
InChIKey: DIOKUIVETKFPBQ-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 199.25, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1Br
InChIKey: GZDZYBRPQIZKAC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 577.52, ALogP 5.28, HBA 5, HBD 1, PSA 65.12, QED 0.41
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3cnc4ccccc4c3)CC2)n1
InChIKey: PBFPZRXGCGENDT-GASCZTMLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.41, ALogP 4.88, HBA 5, HBD 2, PSA 62.73, QED 0.67
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccs2)n(C2CCCC2)n1)NC1CCC1
InChIKey: ZZBMUQBBLXZDHH-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 5856 nM (pChEMBL 5.230000019073486)
Descriptors: MW 497.71, ALogP 4.76, HBA 6, HBD 2, PSA 79.26, QED 0.5
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WZCBLTWNSIBERN-JTRCCZFSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 37190 nM (pChEMBL 4.429999828338623)
Descriptors: MW 543.79, ALogP 6.82, HBA 4, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: LDWMKDFWGODMEQ-UJARKJSPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 995.1, ALogP -0.77, HBA 13, HBD 10, PSA 382.15, QED 0.04
Compound (SMILES): CC(C)=CCc1cc2ccc(=O)oc2c(CC=C(C)C)c1O
InChIKey: GSHLMLPFDNHBHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.38, ALogP 4.52, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: FQLMUWHQCCKUEO-NPFMKCIRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1321.32
Compound (SMILES): C[C@H]1COC(=O)N1c1cc(N)c2nnc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)cc2c1
InChIKey: VNUQSMJDUPVMCV-NZVBXONLSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407.43, ALogP 2.03, HBA 8, HBD 2, PSA 128.26, QED 0.63
Compound (SMILES): Cc1cc2[nH]c(Nc3c4c(cc5c3CCC5)CCC4)nn2c(=O)n1
InChIKey: ICIXNQHXSVIFCM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)o1
InChIKey: XSSISSHDAZOWJY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 259.29, ALogP 2.79, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1
InChIKey: RIXBMLAVFFOVIP-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 475.37, ALogP 3.38, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LHJJUWPFTJRQBD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): COc1cccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)c1
InChIKey: QPEFMWKITUBULV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1nc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: IQMOIWMEVIUMRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.43, ALogP 2.32, HBA 8, HBD 1, PSA 81.57, QED 0.72
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-XZOQPEGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): CCC(CC)CN1CCCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: AEBGHUOHRTUJGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 562.69, ALogP 6.75, HBA 5, HBD 2, PSA 83.14, QED 0.29
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): O=C1CSC(c2ccc(O)cc2)N1c1nc2ccc(Cl)cc2s1
InChIKey: ROHCQEVKECHSIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase preincubated for 45 mins followed by substrate addition by immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.86, ALogP 4.43, HBA 5, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Cl
InChIKey: UAMGBBJUUQZBNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(c2)Cc2ccccc2-3)[C@H]1NC(C)=O
InChIKey: MNTXCHSEGWLZKU-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 462.59, ALogP 4.21, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCCOP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: MIMMFKVSICIWNR-USHJOAKVSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.27, ALogP -1.4, HBA 10, HBD 6, PSA 232.34, QED 0.16
Compound (SMILES): CC(C)CC(N)c1ccc2cc(-c3ccncc3)ccc2n1
InChIKey: WSJHMBHAYHUAIZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.4, ALogP 4.34, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): Cc1ccsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIKey: XDGOMLARDHIJNO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.87, ALogP 5.39, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1F
InChIKey: UURKAWJUJKCQFN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(Cl)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: CSHDCPRMVAQULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.83, ALogP 4.47, HBA 7, HBD 0, PSA 75.2, QED 0.49
Compound (SMILES): CC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@]12CO[C@@H]([C@H](n3ccc(=O)[nH]c3=O)O1)[C@@H]2O
InChIKey: GIXVZUYPQSMFHJ-RODCLFSISA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.4, ALogP -3.24, HBA 11, HBD 5, PSA 178.49, QED 0.32
Compound (SMILES): CC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIKey: GAGHNGJPSARTCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.97, ALogP 5.4, HBA 6, HBD 0, PSA 60.89, QED 0.45
Compound (SMILES): COC(=O)[C@@]12Oc3c(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)ccc(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O
InChIKey: BJONMPUUAMZPSQ-XIBZLVKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 638.58, ALogP 2.16, HBA 14, HBD 6, PSA 226.58, QED 0.27
Compound (SMILES): CCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: PMXUZPJQMLRIPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells with holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.86, ALogP 4.89, HBA 6, HBD 0, PSA 62.7, QED 0.56
Compound (SMILES): COc1ccc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)cc1
InChIKey: UEGYSPQPVVOVKZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.51, ALogP 3.74, HBA 6, HBD 2, PSA 84.31, QED 0.51