lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(F)c1
InChIKey: SVSPKMKGOSJCAP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 384.39, ALogP 4.26, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: PAQYIMBUHVRIIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.63, ALogP 4.76, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: PHFNVIQMBXKAOX-AATRIKPKSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.3, ALogP 1.16, HBA 7, HBD 1, PSA 100.16, QED 0.62
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)n3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: DZJUTSQLRUFPML-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 497.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.53, ALogP 3.19, HBA 8, HBD 2, PSA 135.24, QED 0.4
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)O5)cc(C)cc2n1
InChIKey: OGENJLWGDGWXPF-HXUWFJFHSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 629.67, ALogP 5.39, HBA 10, HBD 1, PSA 125, QED 0.26
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: JQQGCGCMEGGOOS-OAOGRQANSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 917.98, ALogP 6.31, HBA 10, HBD 4, PSA 195.79, QED 0.09
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CN)cc1
InChIKey: DCJWONHPMFVQDR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.3, ALogP 1.61, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: RIVMTRITAVCXHN-MRLZPSRLSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Oc2ccc(Cl)cc2Cl)n1)NNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIKey: RHUAEBRMIKNSQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal MCL-1 (unknown origin) using 5-FAM peptide as substrate by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 583.29, ALogP 5.76, HBA 7, HBD 3, PSA 105.99, QED 0.19
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: XKCDFGJAYFJMGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.43
Compound (SMILES): CC1(C)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGGUEOWMYGOTNY-YSTRRXSASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 729.01, ALogP 5.52, HBA 8, HBD 5, PSA 146.58, QED 0.23
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IIUKZOYEXWDWCJ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCN1CCC2(CC1)CN(c1c(/C=C(\F)c3nccc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c1C(F)(F)F)CCO2
InChIKey: PCOKVTMLSDQMIT-QOMWVZHYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of His-tagged recombinant human DGKalpha using DLG as substrate preincubated with substrate and ATP for 1 mins followed by compound addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 620.65, ALogP 6.9, HBA 8, HBD 0, PSA 76.5, QED 0.21
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CCOCC3)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: SZQBVDBAOQXJGQ-MHZLTWQESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 551.71, ALogP 6.27, HBA 6, HBD 1, PSA 80.1, QED 0.31
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3cccc(OC)c3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: FJIUZCIAXVSAGE-OAHLLOKOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.91, ALogP 3.13, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): COCCNc1c(C)c(C)nc2c(-c3ccc(OC)cc3)cnn12
InChIKey: GCOZMGQDEJJBIM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.4, ALogP 3.08, HBA 6, HBD 1, PSA 60.68, QED 0.71
Compound (SMILES): CCN1CCN(C(C)C(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(Cl)ccc43)c3ccccc3)cc2)CC1
InChIKey: JCSYVRSEHUZNTN-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by envision reader analysis
Measurement: IC50 = 1.525 nM (pChEMBL 8.819999694824219)
Descriptors: MW 544.1, ALogP 5.26, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): COCCNc1cc(C(C)C)nc2c(-c3ccc(OC)cc3)cnn12
InChIKey: WTEGJFARHNOFNC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.43, ALogP 3.59, HBA 6, HBD 1, PSA 60.68, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(F)cc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: MZZJWBXTBDQWFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 18.09 nM (pChEMBL 7.739999771118164)
Descriptors: MW 540.04, ALogP 6.69, HBA 4, HBD 2, PSA 64.26, QED 0.26
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2nc(Cl)c4ccccc4c21)OCO3)NO
InChIKey: PVGYQUZZDZYXGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.9, ALogP 5.18, HBA 6, HBD 2, PSA 85.61, QED 0.18
Compound (SMILES): Cc1cn2c(-c3ccc(N4CCC=CS4(=O)=O)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: ZDTYSBUFBPQPEZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 9886 nM (pChEMBL 5)
Descriptors: MW 566.64, ALogP 5.02, HBA 8, HBD 1, PSA 132.78, QED 0.31
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O
InChIKey: KVKXBPDBMIUPSM-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.91, ALogP 3.05, HBA 9, HBD 2, PSA 140.99, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: CGQRRZDUOBTDRK-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.46, ALogP 5.58, HBA 7, HBD 1, PSA 101.04, QED 0.33
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(C#N)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: QMFOAWWFKUNHRZ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 664.65, ALogP 2.44, HBA 12, HBD 2, PSA 164.99, QED 0.3
Compound (SMILES): COc1cccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc12
InChIKey: XDZLRJFASULYJG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-NRFANRHFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc3cc(OC)ncc3c2)c[nH]1
InChIKey: KZWURIYYJILHFC-BVAGGSTKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 526.64, ALogP 5.21, HBA 6, HBD 4, PSA 130.94, QED 0.19
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Sc3ncc(N4CCC(C)(N)CC4)nc3N)c2Cl)c1Cl
InChIKey: LEAPTNKHQJORHM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 548.5, ALogP 5.49, HBA 8, HBD 4, PSA 131.42, QED 0.32
Compound (SMILES): CC(F)(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: SNQAVXODGFCZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 282.29, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(OC(=O)C(Cc2cn(-c3ccc(Br)cc3)nn2)Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)cc1
InChIKey: WYIGMVOSWGYBMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 25320 nM (pChEMBL 4.599999904632568)
Descriptors: MW 646.55, ALogP 6.92, HBA 8, HBD 0, PSA 94.96, QED 0.12
Compound (SMILES): NCc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: DOEKHJLTONLBDK-HMAPJEAMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 514.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.45, ALogP 4.85, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]ccc12
InChIKey: HLCTUNCXQUKIFR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.55, ALogP 3.56, HBA 7, HBD 4, PSA 101.21, QED 0.35
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SMQVHYHWQKDEIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 926.14, ALogP 4.2, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): Cc1cc(Oc2cn(C)nc2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: IZKJGADXZNWQID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCC1CCCCC1
InChIKey: BAUMYDOUYSFVPE-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 277.3, ALogP 2.38, HBA 3, HBD 3, PSA 100.62, QED 0.62
Compound (SMILES): CN1CCN(c2ccn3ncc(C(=O)Nc4cn([C@H]5CC[C@H](CN(C)CCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)nc4C(F)F)c3n2)CC1
InChIKey: LSNMFSVTYIAARE-BVRPOGDGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 859, ALogP 4.2, HBA 15, HBD 2, PSA 169.16, QED 0.11
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)O)o2)cc1
InChIKey: YMVNGFLOHYSIRP-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 16660 nM (pChEMBL 4.78000020980835)
Descriptors: MW 233.22, ALogP 2.36, HBA 4, HBD 1, PSA 72.56, QED 0.88
Compound (SMILES): CCN(C)C(=O)Oc1cccc(NC(=O)c2ccc(N=C=S)cc2)c1
InChIKey: YLCAHFKPRRAKJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 1, PSA 71, QED 0.65
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: LPVMMRLEDWSHCD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.4, ALogP 4.12, HBA 5, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(F)cc1F
InChIKey: DRBZQQGAEOYYJO-ONEGZZNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.13, ALogP 4.28, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(Oc4ccccc4)cc3)cc2C(N)=O)c1
InChIKey: PIEDRUHHFBFIPR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.47, ALogP 5.91, HBA 5, HBD 3, PSA 89.27, QED 0.34
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(N4CCN(C)CC4)nc3)n(C)nc2c1=O
InChIKey: AVGNFUVUCJWTEG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.91, ALogP 2.15, HBA 7, HBD 0, PSA 59.19, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1CCCCCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N(C)[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: JAPPQJCQTQHRCG-DOEKTCAHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 643.62, ALogP 4.06, HBA 6, HBD 3, PSA 123.74, QED 0.46
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(COC)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: PAMQVLVFTCVKPM-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.67, ALogP 4.78, HBA 8, HBD 1, PSA 86.44, QED 0.28
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2cc[nH]n2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: LKOWCRKLHPBZAL-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): C[N+](C)(C)CCc1c[nH]c2cccc(O)c12.[I-]
InChIKey: QNUXJABHEYPNKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 219.31, ALogP 2.12, HBA 1, HBD 2, PSA 36.02, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)c(C)c2)[C@H]1NC(C)=O
InChIKey: GQGBMKNVHFLDTO-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c1
InChIKey: BQCLLMFGWKKMLH-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.37, ALogP 5.05, HBA 3, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nccs1
InChIKey: XJIHKUAJYMFGSK-QPEQYQDCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.44, ALogP 3.3, HBA 6, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): CC[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: JIZZCCPVFWNBIM-SFHVURJKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: SPYDQPKKJXKFTG-ZXMLYSJBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 904.53, ALogP 7.94, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): COCCOCCOC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)Sc2ccccc2N3C)SC1=S
InChIKey: DEERRDSDUYBYFC-JWGURIENSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.69, ALogP 4.72, HBA 9, HBD 0, PSA 68.31, QED 0.19
Compound (SMILES): Cc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1.O=C(O)C(=O)O
InChIKey: ROHFEOYEWQIAHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(C(F)(F)F)c3)no2)cc1O
InChIKey: YXKYYVYDUKSEEE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 7005 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.75, ALogP 3.6, HBA 6, HBD 3, PSA 125.55, QED 0.55
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: DPYXGFWXFQCZPY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 369.41, ALogP 1.56, HBA 5, HBD 4, PSA 108.14, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OCc3cccc(B(O)O)c3)c2)[C@H]1NC(C)=O
InChIKey: MIGZTUZOEWGGQZ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 524.42
Compound (SMILES): CCc1cc(-c2cnc(OC)nc2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: LBYLDNRPHCLICP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 374.45, ALogP 3.76, HBA 7, HBD 0, PSA 68.96, QED 0.53
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@@H](N)CNC(=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: FXBVAYGHQFRTAH-YSINSFDFSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1464.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIKey: USKWZKAEXKAUAJ-RKFCMXRLSA-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 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1593.78
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCN(C(=O)CCCCCCN6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: KLKOZYTUUMBVDA-FDLGNULTSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 988.21, ALogP 6.34, HBA 14, HBD 1, PSA 181.84, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: KWVHBCHIOAALIT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: MGSXOBOORZXQQL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 470.57, ALogP 3.87, HBA 5, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): O=C(NCc1cccs1)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: BWRSCGWCTNFCDB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.95, ALogP 5.88, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3cccc(F)c3)n2c1
InChIKey: LETBBBHAWNXJME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.39, ALogP 4.77, HBA 3, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: OEBYEZGQYJKERO-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 12.78 nM (pChEMBL 7.889999866485596)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cnc2ncccn12
InChIKey: NRGNAOSINSICIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.45, ALogP 0.92, HBA 7, HBD 0, PSA 87.88, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C2CNCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: FNUGNBZCRZJEFX-LIXIDFRTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.53, ALogP 3.14, HBA 4, HBD 4, PSA 82.26, QED 0.52
Compound (SMILES): COc1ccc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)cc1-c1ccc(N)nc1
InChIKey: GUAATJMYFPYKNF-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 515.96, ALogP 3.85, HBA 10, HBD 1, PSA 122.97, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CCCOC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: LDRQHRNGYNMVNP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.68, ALogP 5.19, HBA 5, HBD 2, PSA 73.49, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-CQSZACIVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OCc3ccccc3B(O)O)c2)[C@H]1NC(C)=O
InChIKey: QIOOCFNZTMREKB-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.42
Compound (SMILES): Cc1ccccc1CCNc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: RVROSGZNUJOOKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: URNBJCKBNWXOJG-DECUSKSTSA-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 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1622.87
Compound (SMILES): C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: LQHAPFLIUQWVJR-SJORKVTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 344.45, ALogP 4.91, HBA 3, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): C=CCNC(=O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: ZPJBVASAYRHGKO-GKFVBPDJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.59, ALogP 5.98, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): Cc1nc(N2CCNCC2)c2ccn([C@@H]3C[C@H](CCc4ccc5cc(Br)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
InChIKey: LIKPEKLFHVXDBW-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 566.5, ALogP 2.96, HBA 9, HBD 4, PSA 125.35, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(/C=C/C(=O)c4ccc(Br)cc4)c4ccccc43)nn2)cc1
InChIKey: OZCMEGCKDHVCKV-VGOFMYFVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human Carbonic anhyrase 1 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 562.45, ALogP 4.58, HBA 7, HBD 1, PSA 112.87, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIKey: RYKFYEQANBUUEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 423.59, ALogP 3.23, HBA 6, HBD 1, PSA 51.71, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4nn(C)c5c4c(c3F)NC(=O)N5C)CC2)c(F)n1
InChIKey: KUXFLTQCJXLSOL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.48, ALogP 1.91, HBA 7, HBD 2, PSA 98.63, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3ccn4C)n2)cc1
InChIKey: RPRAJOUESQGGOC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): Nc1nc(OCc2ccc3c(c2)OCO3)c2nc[nH]c2n1
InChIKey: RCSIXGPWIQUBAG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 285.26, ALogP 1.24, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCN3CCOCC3)cs2)cc1
InChIKey: JFYNAAHQFHMAQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 49.82 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.5, ALogP 0.53, HBA 9, HBD 2, PSA 140.92, QED 0.59
Compound (SMILES): Cn1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@@H](C#N)C4)ccnn3c2)cn1
InChIKey: KEKOMVNVUNWGIN-HZBFZLFRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 387.49, ALogP 2.69, HBA 7, HBD 0, PSA 65.39, QED 0.69
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NCCC#N)c2)n1
InChIKey: UAHSPYMIBFVDJX-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.64, ALogP 4.42, HBA 7, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): C[C@H]1CC(=O)N(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)C1
InChIKey: WLYOJYPVHBUKKQ-BUMZKVGESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.59, ALogP 4.74, HBA 5, HBD 1, PSA 84.3, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: RYBPLTILHFVUIR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 601.51, ALogP 7.97, HBA 8, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1c[nH]nc1-c1ccccc1F
InChIKey: KZAKFZXDMUQUIP-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.79, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)c1)c1ccccc1Cl
InChIKey: JDBZWFNMQGYZIZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.83, ALogP 6.08, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FZERCRIUDBKQPB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.26, ALogP 4.71, HBA 7, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): COC(=O)/C=C/CNC(=O)CNC(=O)CNC(=O)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIKey: AHTKXYRUPOHYBD-IZZDOVSWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.59, ALogP 1.69, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-GVQINVNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2nncn12
InChIKey: DPAYEWXUJJPMRR-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 375.42, ALogP 3.87, HBA 6, HBD 1, PSA 78.33, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)F
InChIKey: CDDMYICCRUCBQY-ZACQAIPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.43, ALogP 2.42, HBA 7, HBD 3, PSA 107.69, QED 0.44
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccccc3)nn2)(Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O1
InChIKey: XZDJTLGFHGMNQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 30370 nM (pChEMBL 4.519999980926514)
Descriptors: MW 545.6, ALogP 4.75, HBA 9, HBD 0, PSA 112.03, QED 0.21