lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12
InChIKey: BDUITRCHUYXOOG-MIMBMGMYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced IL-1beta level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.63, ALogP 3.55, HBA 9, HBD 1, PSA 125.43, QED 0.32
Compound (SMILES): Cn1ccc(CCN(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)n1
InChIKey: LYOHHAARLYXZCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.55, ALogP 4.06, HBA 10, HBD 1, PSA 115.24, QED 0.29
Compound (SMILES): Brc1c[nH]c2cc3cnccc3cc12
InChIKey: NXBHOGUUOJAZBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1CO
InChIKey: CTVOLEXUKKIHEW-UFLZEWODSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.25, ALogP -1.54, HBA 7, HBD 4, PSA 137.57, QED 0.5
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCNC(=O)CC[C@@H](C(N)O)NC(=O)[C@H](C)NC1=O
InChIKey: XXLWIZPUQVXMTH-CYJYRVEMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-RAF (unknown origin) assessed as dissociation constant by Isothermal Titration Calorimetric analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 721.86, ALogP -4, HBA 11, HBD 13, PSA 337.45, QED 0.05
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIKey: ZHLIKWVEMREQBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 533.51, ALogP 4.6, HBA 9, HBD 0, PSA 100.61, QED 0.31
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: CRWBZHCIJMRLBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.94, ALogP 4.32, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCOc3cc(=O)oc4ccccc34)nn2)c1
InChIKey: INJWLUHBROSDMF-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 4.47, HBA 7, HBD 0, PSA 79.38, QED 0.39
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)n1
InChIKey: QIXWNWRGNUGMRT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.48, ALogP 4.58, HBA 5, HBD 1, PSA 54.19, QED 0.56
Compound (SMILES): Cc1nn(-c2ncc(OCc3ccccc3)cn2)cc1C(=O)O
InChIKey: GWFBEWWHEZTFAJ-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 2.25, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC5(COC5)C4)ncnc3c12
InChIKey: CDXJNCMEYUFFBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.82, ALogP 3.04, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): CSC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: MZQZSGZLGYZRBG-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 415.61, ALogP 5.73, HBA 4, HBD 1, PSA 33.71, QED 0.41
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SOEDYFXMMDHWHN-YVLHZVERSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 99.94 nM (pChEMBL 7)
Descriptors: MW 380.4, ALogP 1.35, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2sc(CN[C@H]3CC[C@@H](O)C3)cc2C)c1
InChIKey: OVUWVELOVTXFIF-UVWWXKGLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 518.73, ALogP 4.91, HBA 6, HBD 5, PSA 85.42, QED 0.28
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2O)[nH]n1
InChIKey: DEMWILYLDQDCCF-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.36, ALogP 1.07, HBA 5, HBD 3, PSA 112.15, QED 0.76
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIKey: BPABFCYXHFZOSL-SDHOMARFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.56, ALogP 6, HBA 3, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): CCC(CO)CC(C)c1ccccc1
InChIKey: SYBZRZVYXNPFGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 192.3, ALogP 3.2, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: INMUONCZNWFUBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.08, ALogP 6.56, HBA 3, HBD 2, PSA 68.96, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NC(=O)OC(C)(C)C
InChIKey: GBYGPCHSQASFJC-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.72, ALogP 6.38, HBA 7, HBD 2, PSA 98.78, QED 0.2
Compound (SMILES): COc1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: FAGUFPAVOOEUOD-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 2163.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 347.85, ALogP 3.56, HBA 6, HBD 3, PSA 85.09, QED 0.77
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C
InChIKey: BGCCKXUDTKXYOE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.62, ALogP 2.11, HBA 11, HBD 1, PSA 132.83, QED 0.41
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: FOKHMXOBBOUJOC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 336.44, ALogP 3.5, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cn1
InChIKey: UTBACXQEJZGLEI-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 350.43, ALogP 1.76, HBA 6, HBD 0, PSA 86.01, QED 0.84
Compound (SMILES): N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCC3)C1
InChIKey: CCCKNXABNZJXAR-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.46, ALogP 3.71, HBA 4, HBD 1, PSA 55.04, QED 0.77
Compound (SMILES): Cc1c[nH]c(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)c1
InChIKey: GPONGKDFFMSDCT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 328.4, ALogP 2.57, HBA 5, HBD 3, PSA 103.69, QED 0.67
Compound (SMILES): CC(CO)C(C)Cc1ccccc1
InChIKey: SKHDURSNHJWXRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 178.27, ALogP 2.49, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cc(Cl)ccc3Cl)cn2)c1
InChIKey: SWNFMFNDCCSOSH-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.18, ALogP 3.25, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3c(c2)CC(=O)N3)cnc1N
InChIKey: AXAVXXDYMSSQOW-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.47, ALogP 2.41, HBA 5, HBD 3, PSA 117.42, QED 0.66
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-IEOYPHPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1215.43
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1C(F)(F)F
InChIKey: YIOBSPOWOVDMQZ-FMVMLBDOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 589.22 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.3, ALogP 1.15, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccccn3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: QHNDCQVKXHHLII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(C)CCNC(=O)N3C)c2)nc(C2CC2)n1
InChIKey: RDBOXUQBSWYKLE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.18, HBA 4, HBD 2, PSA 87.22, QED 0.85
Compound (SMILES): CCCNC(=O)/C(=C/c1ccc(Br)cc1)CS(=O)(=O)CCC#N
InChIKey: WAADGPMOPCYMRF-SDNWHVSQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.31, ALogP 2.69, HBA 4, HBD 1, PSA 87.03, QED 0.68
Compound (SMILES): C#CCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: UASYRSOFPFJSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 251.35, ALogP 1.93, HBA 4, HBD 1, PSA 44.48, QED 0.62
Compound (SMILES): CC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: POAFESMZYSNGSK-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 572.64, ALogP 5.22, HBA 8, HBD 1, PSA 106.78, QED 0.26
Compound (SMILES): COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3)CC2)c1
InChIKey: MVEMDHDVRZPZTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 2298 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.49, ALogP 2.4, HBA 6, HBD 1, PSA 54.4, QED 0.71
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN(C)C
InChIKey: XUMFFNYIUQTNKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.57, ALogP 3.13, HBA 8, HBD 1, PSA 86.54, QED 0.61
Compound (SMILES): CCCNC(=O)/C(=C/c1cccc(Cl)c1)CS(=O)(=O)CCC#N
InChIKey: VKBSUXNQHAXLLW-GXDHUFHOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.86, ALogP 2.58, HBA 4, HBD 1, PSA 87.03, QED 0.73
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4c3CCC(=O)N4)CC2)s1
InChIKey: XCFQDTRXSIZFKG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 408.53, ALogP 3.25, HBA 5, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: UOEXQBIIDYZURH-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 5.25, HBA 3, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(F)cc1
InChIKey: NNGJZIUJJPCTIP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc(=O)c2c([nH]1)CCN(Cc1ccccc1)C2
InChIKey: WVLSFHURHRHBHA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): Cc1ccc2nc(NCCO)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1
InChIKey: VOKVFAAPJDRJHG-NVMNQCDNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 2.54, HBA 10, HBD 2, PSA 105.4, QED 0.39
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: VBCLJMCDYKQGAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)cc1
InChIKey: IYBKGBHMPQGAJZ-ONNFQVAWSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.43, ALogP 1.43, HBA 5, HBD 2, PSA 95.16, QED 0.82
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(CC(N)(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: RKPZHWPMABLVOR-JYRVWZFOSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using uRAP1a as substrate in RPMI-8226 cells assessed as disruption of geranylgeranylation by measuring unmodified Rap1a incubated for 48 hrs by immunoblot analysis
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.36, ALogP 1.87, HBA 6, HBD 5, PSA 171.79, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: ZFXCKBBUQQVJDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.56, ALogP 5.06, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIKey: QVMLBEDORILBMR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.5, ALogP 6.87, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: YVMCSCTUGACGHQ-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1059.3
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ncccc3F)CC2)s1
InChIKey: PZOVCMBSAJJGNY-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 19.41 nM (pChEMBL 7.710000038146973)
Descriptors: MW 358.44, ALogP 2.9, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1C
InChIKey: WBHBNTPDGGGUIF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.43, ALogP 3.17, HBA 4, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-XZOQPEGZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): NCC1(Cc2cccs2)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
InChIKey: YANZHWQFVCDUDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.05, ALogP 3.69, HBA 9, HBD 3, PSA 119.97, QED 0.51
Compound (SMILES): Cn1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: GDLWIGDXQSSYHD-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.42, ALogP 3.92, HBA 5, HBD 0, PSA 52.71, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: IKYAKKCFYDEECW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 2.52, HBA 3, HBD 4, PSA 77.15, QED 0.43
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc2ccccc2c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XHSODISIBFAROO-HAVVHWLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 2.56, HBA 6, HBD 2, PSA 147.19, QED 0.4
Compound (SMILES): c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WMFDQTBZMDBZMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.43, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)cc1
InChIKey: QMGFLEZWBSITLT-ONNFQVAWSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)c(=O)c3ccccc23)cc1
InChIKey: UTKAEXFDODVFNG-SFHLNBCPSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 394.43, ALogP 1.98, HBA 7, HBD 2, PSA 93.81, QED 0.69
Compound (SMILES): CC1(NC(=O)c2cn3cc(Oc4ncc(F)cc4OCC(F)(F)F)ccc3n2)CCS(=O)(=O)CC1
InChIKey: JFSIWCZLSQBOBU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.47, ALogP 3.3, HBA 8, HBD 1, PSA 111.89, QED 0.5
Compound (SMILES): CP(C)(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: IYEKAYLALXBOQI-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.63, ALogP 5.26, HBA 8, HBD 1, PSA 106.78, QED 0.24
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: JSYZTQXLIJIXLG-GHNBURODSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.5, ALogP 1.71, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): O=C(NNC(=S)Nc1cccc(Cl)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: PDFXIOUTIUSJHB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.97, ALogP 5.67, HBA 3, HBD 4, PSA 81.84, QED 0.2
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: IIXSPPSDLIRBKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 469.56, ALogP 4.36, HBA 4, HBD 2, PSA 60.06, QED 0.39
Compound (SMILES): COc1ccc2c(c1)N(CCCCCN1CCC3(CCN(C)CC3)CC1)c1ncccc1S2
InChIKey: MCYZOKRREHHHFL-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to recombinant His-tagged GRP75 (unknown origin) by MST assay
Measurement: Kd = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.7, ALogP 5.67, HBA 6, HBD 0, PSA 31.84, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)NC/C=C/S(C)(=O)=O)s1
InChIKey: CJCBTGLDTXMOFB-WUXMJOGZSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.48, ALogP 3.1, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CC(C)c1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: DQZDNYKBELOOIO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 253.31, ALogP 3.23, HBA 4, HBD 1, PSA 50.42, QED 0.76
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](NC(=O)/C=C/C(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: BVOXUWYBJCYSGJ-BRINWPNMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.48, ALogP 3.91, HBA 4, HBD 1, PSA 72.47, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PQQGPGAQPJEOIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 12.08 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.1, ALogP 5.96, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCNC4)CC2)s1
InChIKey: OYCVRJAKRBDSKD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.54, ALogP 3.01, HBA 5, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NCc1ccccc1
InChIKey: FKYWIFNZDJPACP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.56, ALogP 4.08, HBA 3, HBD 3, PSA 91.06, QED 0.6
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: DKBXXKXVFRFCKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 340.4, ALogP 3.63, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2cccnc21
InChIKey: FEOYYTJKRQXXMU-TUXUZCGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.61, ALogP 4.99, HBA 6, HBD 1, PSA 65.06, QED 0.34
Compound (SMILES): CCc1nn(CC(=O)NC)c(=O)c2cc3sccc3n12
InChIKey: ZRXYKQZKAXDXKX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.35, ALogP 1.02, HBA 6, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CC[C@H](N)CC4)nc4ccsc34)c[nH]c12
InChIKey: BUYAXUCATQBEKE-HDJSIYSDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.53, ALogP 4.77, HBA 6, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: HTWXNVCNAGENQO-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.53, ALogP 6.03, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): Cc1nn(-c2cc3ccc(Cl)c(Cl)c3[nH]2)c(O)c1C1OC(=O)c2ccccc21
InChIKey: YOQIMVIOIGRWJG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGas incubated for 120 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.25, ALogP 4.93, HBA 5, HBD 2, PSA 80.14, QED 0.46
Compound (SMILES): c1ccc(COc2ccc(CNCCc3ccccn3)cc2)cc1
InChIKey: IHMNOGZFQYKIBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: PRLGKHNXRFBFRN-KGLWNCEWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 676.09, ALogP 9.23, HBA 4, HBD 3, PSA 79.46, QED 0.04
Compound (SMILES): CCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: DLDLWYWYZLUVBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.44, ALogP 1.06, HBA 5, HBD 2, PSA 85.77, QED 0.63
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CCC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: BCOJIDFRCFXQSL-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): COc1ccccc1COc1cnc(-n2cc(C(=O)O)cn2)nc1
InChIKey: IRHABAJPWSNIFK-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 1, PSA 99.36, QED 0.74
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: JPWOPFCHHBSUKB-UBCBJBLPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SAR-CoV-2 Main protease using Dabcyl-TSAVLQSGFRKMK-Edans as substrate incubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1057.29
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1
InChIKey: FOHKIRFZNTVVEF-ZTPJMXGRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 508.56, ALogP 1.86, HBA 10, HBD 1, PSA 137.96, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1
InChIKey: HRVQOMSVVQYDLX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 370.46, ALogP 5.12, HBA 5, HBD 1, PSA 50.28, QED 0.53
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/[S+](C)(=N)[O-])on1
InChIKey: HSKRRQKJQHWEQX-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 2.66, HBA 6, HBD 2, PSA 111.27, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(O)CNCc1cccnc1
InChIKey: CHIDOXYAIAWZHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 314.43, ALogP 3.04, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccc1
InChIKey: YZNZABSAWOGSPB-NPLJWMOXSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.32, ALogP 0.63, HBA 6, HBD 3, PSA 117.34, QED 0.74
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc(-c4ccccc4)c(-c4ccccc4)c3)ccc2c1
InChIKey: WVOCLEYRFIKCEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 500.6, ALogP 7.15, HBA 4, HBD 1, PSA 73.91, QED 0.11
Compound (SMILES): Cc1cc(-c2cccnc2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GFVPXCQNHWFWIM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.47, ALogP 2.99, HBA 9, HBD 1, PSA 99.75, QED 0.54
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])c3ccccc3)n2)CC1
InChIKey: XYNILFRIBHUUIC-LEHOHUSHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 1406.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.99, ALogP 4.72, HBA 6, HBD 3, PSA 98.92, QED 0.48
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(O)c1)c1ccc2c(c1)OCCO2
InChIKey: UMPUFYAMLJRACZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.42, ALogP 3.53, HBA 7, HBD 2, PSA 109.44, QED 0.59
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-PUTGYBJYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21