lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N1CCN(C(C)C)CC1
InChIKey: FBRJELIDOMXUMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 598.73, ALogP 5.58, HBA 8, HBD 3, PSA 107.42, QED 0.22
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIKey: XLHKUZCJUGBQEX-CXUHLZMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.29, ALogP 3.47, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc3c(O)c(OC)ccc3n2)cc1
InChIKey: BHSSNBYNNVPIPT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1cccc(F)c1-c1cc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: MBBLFERPUKHFGK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 556.6, ALogP 3.3, HBA 7, HBD 3, PSA 131.06, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(CC(=O)NC4CC4)nn3)CC2)n1
InChIKey: DPLAGRNLJWPHDC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.63, ALogP 3.37, HBA 10, HBD 2, PSA 133.88, QED 0.38
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2c1
InChIKey: PKOCJUBUNIOWOL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.51, ALogP 3.33, HBA 8, HBD 2, PSA 105.4, QED 0.36
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C4CCCCC4)CC3)c2cc1OC
InChIKey: GQAARXJRZUFJKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.51, ALogP 3.73, HBA 7, HBD 1, PSA 83.3, QED 0.83
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(C6)CN(C(C)=O)C7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: BAOMVDDVMUNSDR-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 750.3, ALogP 5.47, HBA 10, HBD 2, PSA 123.08, QED 0.17
Compound (SMILES): COc1ccc(C(=O)c2c(N)nn3c(NC(C)(C)CC(C)(C)C)nc4ccccc4c23)cc1
InChIKey: DVKVCUDCIZOSBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z-LYTE kinase assay
Measurement: IC50 = 216.35 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.57, ALogP 5.33, HBA 7, HBD 2, PSA 94.54, QED 0.39
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCNCC3)c2cc1OC
InChIKey: MNBRYCFHSLJOEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.36, ALogP 1.68, HBA 7, HBD 2, PSA 92.09, QED 0.89
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2
InChIKey: HXYNTQAGTYOICB-PGNUWWJXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 766.34, ALogP 7.66, HBA 10, HBD 3, PSA 131.2, QED 0.11
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(F)cc1
InChIKey: DMCFIMDIRGNKKK-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 45530 nM (pChEMBL 4.340000152587891)
Descriptors: MW 446.51, ALogP 5.29, HBA 6, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: BFEIUSXLOXVVSC-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 501.59, ALogP 3.14, HBA 8, HBD 1, PSA 102.48, QED 0.42
Compound (SMILES): COc1ccc(NCc2ccnn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: FGYFTZUCZUHVCW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 415.52, ALogP 2.1, HBA 10, HBD 1, PSA 80.57, QED 0.63
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1ccc(Br)cc1)CC2=O)C(=O)O
InChIKey: GQTIQZRKJHCAKT-BIIKFXOESA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.26, ALogP 4.43, HBA 4, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): Nc1nc2c3cc(Br)ccc3nc(-c3ccccc3)n2n1
InChIKey: DAEVVVNWLHLTCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant Adenosine A1 receptor assessed as inhibition constant
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCOC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)Nc1cc(O)c(OC)cc1O
InChIKey: RULSXWFZXUOCOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.79, ALogP 2.53, HBA 8, HBD 5, PSA 145.55, QED 0.28
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1O
InChIKey: OAWSCZTXTMNFJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 341.42, ALogP 2.5, HBA 7, HBD 2, PSA 94.3, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cc(-c4cccnc4)cnc23)cc1
InChIKey: BQXDPYBZZSJDCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Fluor-de-Lys deacetylase as substrate by Spectrofluorimetry
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 370.41, ALogP 4.03, HBA 5, HBD 3, PSA 87.14, QED 0.36
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc13)C2(C)C
InChIKey: REWBXBSHPDNQFU-SSADRMGMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR incubated for 15 mins in presence of NADPH
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 414.55, ALogP 2.41, HBA 6, HBD 4, PSA 86.88, QED 0.62
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: BGCVJLTVNZYKAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.55, ALogP 3.39, HBA 5, HBD 3, PSA 103.67, QED 0.37
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N)s2)cc1OC
InChIKey: PHYNIAOOKKAYBK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.4, ALogP 2.54, HBA 8, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)N(C)C)n(C(C)C)c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZUVPFUUOGSRZBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 584.7, ALogP 5.14, HBA 8, HBD 2, PSA 98.63, QED 0.28
Compound (SMILES): O=C1/C(=C\Nc2ccc(Cl)cc2)Nc2ccccc21
InChIKey: XXUUQUIZAQPYEW-NTEUORMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 270.72, ALogP 3.9, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1cc(C=S)ccc1OCCOc1ccc(C=S)cc1OC
InChIKey: PWSCEZJAOPJDJT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 22660 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.47, ALogP 3.86, HBA 6, HBD 0, PSA 36.92, QED 0.5
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3cn2)CC1
InChIKey: MCZGYRXYIFJXGR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.47, ALogP 0.88, HBA 7, HBD 3, PSA 134.72, QED 0.55
Compound (SMILES): O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NO
InChIKey: GKYVNFZNLNLFKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence based microplate analysis
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.23, ALogP 2.8, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3Cc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: YGACWIDYYAHGDD-XUZZJYLKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.52, ALogP 3.66, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIKey: ZCHYRMWMTVSDGK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 428.52, ALogP 2.35, HBA 9, HBD 1, PSA 84.75, QED 0.65
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTETVIQGAYXJCK-QFLNAVPMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 739.98, ALogP 7.61, HBA 7, HBD 3, PSA 149.49, QED 0.17
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3O[N+](=O)[O-])cc1
InChIKey: SGINWBUQDFZRHT-CUSZROAZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 28.61 nM (pChEMBL 7.539999961853027)
Descriptors: MW 594.58, ALogP 2.03, HBA 12, HBD 2, PSA 191.44, QED 0.18
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)cn1
InChIKey: WENRTIDTDJOGFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.37, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: QTUWXSUSUUUUPP-BYHUZDBLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 555.03, ALogP 7.05, HBA 6, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: GVGKEXBFBXWLFX-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.6, ALogP 3.74, HBA 7, HBD 1, PSA 89.59, QED 0.42
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1ccc(Cl)cc1)CC2=O)C(=O)O
InChIKey: CDSMMRXYUYOWLI-BIIKFXOESA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.8, ALogP 4.33, HBA 4, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(C)(NS(N)(=O)=O)CC2)cn2ccnc12.Cl
InChIKey: VJNPACNWSPJNHT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 571.61, ALogP 3.09, HBA 8, HBD 3, PSA 143.95, QED 0.31
Compound (SMILES): c1cc(-c2cccc3c(N4CCOCC4)nncc23)c2oncc2c1
InChIKey: ZVDRGMGRVOBKBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.36, ALogP 3.27, HBA 6, HBD 0, PSA 64.28, QED 0.56
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(NC(=O)c3ccccc3F)s2)cc1OC
InChIKey: CCNIXDZCXXBANZ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 453.5, ALogP 4.35, HBA 8, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): COc1ccc2cc(-c3cccs3)ncc2c1OC
InChIKey: XCOOXYBDYNSJRV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CC1(NC(=O)c2nc3ccc(Oc4ncc(Cl)cc4OCC(F)(F)F)cn3n2)CCS(=O)(=O)CC1
InChIKey: WGMACKISWWHUQV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.92, ALogP 3.21, HBA 9, HBD 1, PSA 124.78, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccncc3)cc(C(F)(F)F)c2)cn1
InChIKey: LCFQXWLZBKIHMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.31, ALogP 3.85, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(c1cncc(F)c1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: LBOOMLHSTGFZSQ-CJFMBICVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.49, ALogP 4.44, HBA 6, HBD 0, PSA 71.45, QED 0.43
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2o1
InChIKey: KIMNGVBWAHSQCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2
InChIKey: HWMNZTSSYQTJPP-AOOHQKDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): COc1ccc(NCc2cccn2-c2ccc(N3CCN(C)CC3)s2)cc1OC
InChIKey: DCVMOJXCZCMCDS-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.56, ALogP 3.92, HBA 7, HBD 1, PSA 41.9, QED 0.64
Compound (SMILES): O=C(c1cscn1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: AGUKCTFKQWNLSC-WZONZLPQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.53, ALogP 4.36, HBA 7, HBD 0, PSA 71.45, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(N3CCOCC3)nn12
InChIKey: IWRYPZJFNFQTHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 617.68, ALogP 4.29, HBA 8, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)cc1C
InChIKey: UDFAOXDYHMTKPZ-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Non-competitive inhibition of DDT (unknown origin) using pyruvic acid as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.78, ALogP 4.81, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: HMFDLYQGEZWZJF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 428.52, ALogP 2.35, HBA 9, HBD 1, PSA 84.75, QED 0.65
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)nnn4C)ccc32)CC1
InChIKey: LRZCYVBEUGFNBN-JNLMMFOCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 538.57, ALogP 5.36, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4ncoc4c3)n2)cn1
InChIKey: AQIZXDMTVQEMPT-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.32, ALogP 2.37, HBA 8, HBD 1, PSA 109.06, QED 0.61
Compound (SMILES): CCC(=O)N1/C(=C/Nc2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIKey: MYMJDXVKUDNLBQ-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.32, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)ccc3c2)n2cc(C(F)(F)F)nc12
InChIKey: REXQQYPECOHBMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B catalytic domain extracted from baculovirus infected Sf9 cells using 5'-nucleotidase as substrate preincubated for 20 mins followed by 2 mins incubation at 65 degreeC and measured 10 mins after substrate addition by scintillation counter
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.31, ALogP 3.87, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C
InChIKey: BFTSWGYWHRJVNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Inverse agonist activity at TSH receptor (unknown origin) stably expressed in HEK293 cells assessed as reduction in TSH-induced cAMP production incubated for 40 mins by ELISA analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 525.61, ALogP 6.21, HBA 6, HBD 2, PSA 93.04, QED 0.28
Compound (SMILES): CC(C)c1cc(=O)oc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc12
InChIKey: KQASAMHEMLKUIM-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human TMPRSS2 using fluorogenic substrate preincubated with enzyme in dark for 45 mins followed by substrate addition and measured after 10 mins by fluorogenic assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 365.39, ALogP 3.44, HBA 5, HBD 3, PSA 118.41, QED 0.21
Compound (SMILES): COc1ccc(NCc2cncn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: ZIIHXRWRUZDHLV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.52, ALogP 2.1, HBA 10, HBD 1, PSA 80.57, QED 0.63
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: DDBHGAJUMSEYIO-GLXFQSAKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.3
Compound (SMILES): COc1ccc(NCc2cccn2-c2cnc(C)s2)cc1OC
InChIKey: HHDCRTJJZNPOTJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.43, ALogP 3.87, HBA 6, HBD 1, PSA 48.31, QED 0.75
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@H]3C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-WEYXIGNSSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cccc(Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIKey: NRPVWHQSPBKKOH-SDNWHVSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins by ADP-glo assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 480.57, ALogP 6.6, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): COc1ccc(NCc2cccn2-c2nncs2)cc1OC
InChIKey: QCSGBACPCAAMLT-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.39, ALogP 2.96, HBA 7, HBD 1, PSA 61.2, QED 0.76
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: GWAPVSGLXYYHBK-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(Oc3ccccc3)c2)C(=O)c2cccnc21
InChIKey: JNVXAZDGTGDYOR-XSFVSMFZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.4, ALogP 4.38, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCc1ccccc1
InChIKey: MUDKKEZRPIXPOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.54, ALogP 4.37, HBA 7, HBD 1, PSA 83.3, QED 0.59
Compound (SMILES): C#CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VVFYJNPJWLRFGM-DNVCBOLYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 333.44, ALogP 2.52, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n(C)n1
InChIKey: TUAKDXOHUHYBRM-CJFMBICVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 484.54, ALogP 3.95, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc(O)nc4ccccc34)cc(C(F)(F)F)c2)cn1
InChIKey: GZZMLBPRFFVSID-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.37, ALogP 4.71, HBA 5, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cnccc4Cl)c3Cl)cn2)CC1
InChIKey: KFEFNLGBHOQRHW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 127.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WPFQEAYQWWLOPT-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 736.27, ALogP 5.27, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)N4CCCCC4)cc3)ncc2c1O
InChIKey: BHJDDOKHHJECJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 413.5, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=N)CC(C)c5ccccc5)CC4)cnc32)cc1.Cl
InChIKey: CSYBKBXASWIWIU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.19, HBA 7, HBD 2, PSA 96.37, QED 0.29
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccccc2C(F)(F)F)C(=O)c2ccccc21
InChIKey: YOPPABQLPNLWCS-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.31, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2ccoc12
InChIKey: GYECOAWIYAVMFN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 4.42, HBA 3, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=O)c3ccccc3F)s2)cc1OC
InChIKey: MZKDZZAWADMNRK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.48, ALogP 3.99, HBA 8, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCN1CCOCC1
InChIKey: YDCPRZYIZJCZAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.58, ALogP 2.51, HBA 9, HBD 1, PSA 95.77, QED 0.65
Compound (SMILES): CNc1nc(-c2c(-c3ccccc3)[nH]c3ccccc23)cs1
InChIKey: MQUDKBNLFQSNDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at N-terminal HA-tagged TSHR (unknown origin) assessed as intracellular calcium level measured for 60 mins by HTS assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 305.41, ALogP 5, HBA 3, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BWAOKFFQWLQKFA-AUUYWEPGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 452.52, ALogP 1.83, HBA 8, HBD 3, PSA 125.37, QED 0.4
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)c2cn(C3CC3)nc12
InChIKey: VNFIPUVNGIYMDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.37, ALogP 4.25, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc4c(c3)OCCO4)c2=O)CC1)c1ccccc1
InChIKey: CZZYIYMFHFSYHW-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 528.61, ALogP 3.51, HBA 8, HBD 1, PSA 98.82, QED 0.41
Compound (SMILES): COc1ccc(NCc2cccn2-c2cccc(N3CCN(C)CC3)n2)cc1OC
InChIKey: XAAZAFGJKRXWAL-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.52, ALogP 3.25, HBA 7, HBD 1, PSA 54.79, QED 0.65
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(F)c2)C(=O)c2cccnc21
InChIKey: DSWKKVJQKFEFQT-NTEUORMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.29, ALogP 2.72, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc5c(c4)OCO5)ccnc23)cc1F
InChIKey: SWZZYAPUZKKSNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.42, ALogP 4.19, HBA 7, HBD 1, PSA 69.91, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SYIVWWJLIRHROS-NNKBHLFQSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 2362 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1841.04
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccccc2)C(=O)c2ccccc21
InChIKey: PTWZHGXHESUHBG-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 278.31, ALogP 3.19, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): c1ccc(-c2nc3c(CNc4cccnc4)ccnc3[nH]2)cc1
InChIKey: XJKQKXXQPCFXMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
InChIKey: QNJVMKQCYBBEMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal human PARP1
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 452.47, ALogP 2.14, HBA 6, HBD 2, PSA 85.74, QED 0.46
Compound (SMILES): CC1(C)CCC[C@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIKey: QSBPXKGENJEDNF-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.46, ALogP 1.77, HBA 5, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): O=C1NC(c2ccc(OCc3ccc(Cl)cc3)cc2)Nc2ccccc21
InChIKey: PXAALIHNUZBZTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COC(=O)C1CN(Cc2c(OC)cc(-n3ncc4c(-c5cccc(-c6ccc(CN[C@H]7C[C@@H](O)C7)c(OC)n6)c5Cl)cccc43)cc2OC)C1
InChIKey: UJJYRKUHIILTKU-OGLKEZPNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 698.22, ALogP 5.65, HBA 11, HBD 2, PSA 120.2, QED 0.16
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccc4Br)c3Cl)cn2)CC1
InChIKey: DSKWSRGCZMBZHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.88, ALogP 5.01, HBA 7, HBD 2, PSA 97.03, QED 0.48
Compound (SMILES): Cc1cc(NCc2ccccc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: KGWCTROONONUPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.42, ALogP 4.63, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cn1ccc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIKey: WULMJLYTTAOWST-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 289.34, ALogP 2.7, HBA 5, HBD 0, PSA 59.43, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc2nn(Cc3ccc(Cl)cc3)cc2c1)NO
InChIKey: FTFTWBYOFSGVDT-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.77, ALogP 3.26, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CC(C)(C)CC(C)(C)Nc1nc2ccccc2c2c(C(=O)c3ccc(F)cc3)c(N)nn12
InChIKey: BDZJDPVRQAXMBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z-LYTE kinase assay
Measurement: IC50 = 157.63 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.53, ALogP 5.46, HBA 6, HBD 2, PSA 85.31, QED 0.41
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)/C=C/c4ccccc4)c3Cl)cn2)CC1
InChIKey: FIBHLCAPNZWDHS-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.04, ALogP 5.25, HBA 6, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3cc(F)c(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: NUIDRCWVIPNWAT-JNLMMFOCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.56, ALogP 6.67, HBA 6, HBD 0, PSA 73.39, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nn3ccnc3s2)cc1OC
InChIKey: DTZPATQVNPTWRV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.41, ALogP 2.85, HBA 8, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): CC(=O)N1/C(=C/Nc2cc(F)c(F)c(F)c2)C(=O)c2ccccc21
InChIKey: JZYNQYSYGTYBAP-OVCLIPMQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.28, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): c1n[nH]c(-c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)n1
InChIKey: ACKVBZQSJDPEIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 336.38, ALogP 2.92, HBA 6, HBD 2, PSA 92.37, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: SBXBIGXWLCDYPB-VISXPRAWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.21