lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-BXLLULHASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CC(C)C[C@H](COC1CC1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IVSYLIPATGYBCZ-XPGOGFAUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
InChIKey: GFQRXOXNBQDNBC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VP16-fused VDR-LBD (unknown origin) incubated for 18 hrs in presence of substrate by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): O=C1NC(NC2CCCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CGPYAXSYKQBYKJ-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.43, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.62
Compound (SMILES): CCCCOCCCCCOCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: ABWZBRXGDLKZFW-HSZRJFAPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 573.67, ALogP 4.55, HBA 11, HBD 2, PSA 153.07, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIKey: SNYBDYPXGODNOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 516.5, ALogP 4.77, HBA 5, HBD 3, PSA 123.41, QED 0.34
Compound (SMILES): Cc1nc2cc(Br)c(Br)cc2c(=O)n1-c1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: WMYLXIGUUDDUJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 696.84, ALogP 7.54, HBA 9, HBD 2, PSA 100.86, QED 0.19
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ncc(Br)cn2)C1
InChIKey: FARRDVPMFIODCK-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.33, ALogP 4.05, HBA 4, HBD 0, PSA 55.32, QED 0.6
Compound (SMILES): CC[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: FUIMERQBVNAEDI-FYZYNONXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.54
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NC[C@H]4CCCO4)ccc3c2)c1
InChIKey: PTPJFKCEPJXDBW-LJQANCHMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 81.95 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.47, ALogP 4.22, HBA 5, HBD 2, PSA 81.71, QED 0.64
Compound (SMILES): Cc1c(OCCCN2CC[C@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: ICRQWYMOVNYITA-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.63, ALogP 4.39, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): CN(CCc1cccc2cccc(O)c12)C1CC1
InChIKey: FYSBKAHWEATMCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 241.33, ALogP 3.18, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C=Cc1nccn1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](CF)NC4=O)n1
InChIKey: RUCYWKIPKMCRTR-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.45, ALogP 3.77, HBA 6, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(C(F)(F)F)c3[nH]ncc3c2)cc1
InChIKey: JQTYVNXWEIJCKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.27, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: OPZWWRCNOVYKQI-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 577.56, ALogP 5.33, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): C#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(C(F)F)cn1
InChIKey: FENAYSJQMSOLHM-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.47, ALogP 4.97, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])N(c1nc(OC([2H])([2H])C23CCC([2H])([2H])N2C[C@]([2H])(F)C3)nc2c(F)c(-c3cc(O)cc4ccc(F)c(C#C)c34)ncc12)[C@H]1C[C@@H]1F
InChIKey: FSTLGSBCNBJBQV-GACSFXPGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 577.58, ALogP 5.31, HBA 7, HBD 1, PSA 74.61, QED 0.25
Compound (SMILES): O=C1CN(c2nc(Nc3ccccc3[N+](=O)[O-])nc(Nc3ccccc3[N+](=O)[O-])n2)C(=O)S1
InChIKey: MNECVGGCQHVYGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.41, ALogP 3.38, HBA 12, HBD 2, PSA 186.39, QED 0.38
Compound (SMILES): CSc1ccc(COP(C)(=O)O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: NSLCTDAHCNFOEO-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His tagged human KHK-C incubated for 60 mins in presence of ATP by ADP-GloTM kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.51, ALogP 4.42, HBA 8, HBD 3, PSA 110.51, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4)cc2)C(C)(C)C)cc1
InChIKey: IOKORVXLSWJWQL-HRWUFZJESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1048.28
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CNCC(=O)O)c1
InChIKey: ZLDYFVFMSMBNDT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 529.54, ALogP 5.56, HBA 6, HBD 2, PSA 104.47, QED 0.25
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CNCCO)c1
InChIKey: YNAHCBRGGPSNDZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 573.6, ALogP 5.57, HBA 8, HBD 2, PSA 105.86, QED 0.21
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: YFXLYXLAQQMDAE-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 627.64, ALogP 6.54, HBA 8, HBD 1, PSA 114.14, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])N(c1nc(OC([2H])([2H])C23CCC([2H])([2H])N2C[C@@]([2H])(F)C3)nc2c(F)c(-c3cc(O)cc4ccc(F)c(C#C)c34)ncc12)[C@H]1C[C@@H]1F
InChIKey: FSTLGSBCNBJBQV-HFTSIRDOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.689 nM (pChEMBL 9.15999984741211)
Descriptors: MW 577.58, ALogP 5.31, HBA 7, HBD 1, PSA 74.61, QED 0.25
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CNCCO)c1
InChIKey: PPOXCCRKDQAGLB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.56, ALogP 6.54, HBA 5, HBD 2, PSA 74.51, QED 0.2
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: RCIGCKKIWRZXFW-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCN(C)CC4)ccc3c2)c1
InChIKey: FIIQKTNPWOBGAZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.54, ALogP 4.38, HBA 5, HBD 2, PSA 75.72, QED 0.6
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)c2cc3ccccc3s2)cc1
InChIKey: HNHCVUGOAWWBQB-WUKNDPDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 550.73, ALogP 6.62, HBA 4, HBD 3, PSA 77.23, QED 0.1
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: AHKMMSOBMZWPIC-IFDNYZKCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 874.01, ALogP 5.28, HBA 10, HBD 5, PSA 215.24, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C(=O)NC)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: QSECVVVQBOHDAY-AALAPHBKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using pBR322 DNA as substrate incubated for 30 mins by electrophoresis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1190.37
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)Cc2csc3nc(-c4ccc(C#N)cc4)cn23)cc1
InChIKey: VVJJLWLIPDNSHN-MZJWZYIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 441.56, ALogP 4.92, HBA 6, HBD 1, PSA 82.55, QED 0.35
Compound (SMILES): CN(CCN)Cc1csc(-c2ccc(C(=N)N)nc2)n1
InChIKey: WBIKEAZHCKDUCR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.4, ALogP 0.88, HBA 6, HBD 3, PSA 104.91, QED 0.54
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccnc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: HYAAEIIDYACZLB-CCZABAJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3cc4c(cc32)OCCO4)cc1
InChIKey: XEBVSPBIKOLYKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.34, ALogP 3.11, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12.O=C(O)C(F)(F)F
InChIKey: PFJYGEUPHPKJBL-NAIKRYSESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.405 nM (pChEMBL 9.390000343322754)
Descriptors: MW 571.6, ALogP 5.53, HBA 7, HBD 1, PSA 74.61, QED 0.24
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1cccc(C)c1
InChIKey: OVPDHWVSQJDECJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(OC)cc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: FNHDOUJWIDSXDG-FMIVXFBMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.59, ALogP 6.24, HBA 6, HBD 1, PSA 80.53, QED 0.25
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12C
InChIKey: DVIDGSCOTPYHEN-NWVWQQAFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.52, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccncc4)ccc3c2)c1
InChIKey: QOGNZMSHOQXAFU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 414.47, ALogP 4.64, HBA 5, HBD 2, PSA 85.37, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(NCc2ncsc2-c2ccc(Oc3ccccc3)cc2)ccn1
InChIKey: AGJGLFRCPVMFSC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: BNRRLEIKSJOSQJ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)cc1
InChIKey: UVUKWDXVVOKBHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): Cc1c(-c2ccc3c(c2O)CC3)nnc2c1OCCN2[C@@H]1CCCC[C@H]1O.O=C(O)C(F)(F)F
InChIKey: DGUBPMBTYRHFJJ-GBNZRNLASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 dependent pyroptosis in human THP-1 cells preincubated with compound for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin dye based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.45, ALogP 2.76, HBA 6, HBD 2, PSA 78.71, QED 0.85
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CNCCO)c1
InChIKey: SFLNUFPKCLZQBJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.57, ALogP 6.07, HBA 5, HBD 2, PSA 74.51, QED 0.22
Compound (SMILES): CCOC(=O)CS(=O)(=O)Nc1nc2ccc(-c3ccc(OCC)cc3F)cc2cc1C
InChIKey: NATHHKQEEGWJPW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.5, ALogP 4.05, HBA 6, HBD 1, PSA 94.59, QED 0.52
Compound (SMILES): N#Cc1cccc(NC(=O)N2C[C@H]3CC[C@@H](C2)N3c2ncnc3cc(C(N)=O)sc23)c1
InChIKey: DDWQUERTIBKJBO-GASCZTMLSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 433.5, ALogP 2.55, HBA 7, HBD 2, PSA 128.24, QED 0.65
Compound (SMILES): COc1cc2ncnc(NCCc3c[nH]c4ccc(O)cc34)c2cc1OC
InChIKey: UMTORCZHWMTPTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 364.4, ALogP 3.49, HBA 6, HBD 3, PSA 92.29, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2ccc(CC(=O)O)cc2)c2ccccc12
InChIKey: SAFCBKRPHHBNBM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.38, ALogP 4.2, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cccc(OC)c4)cnc3c2)CC1
InChIKey: PNTKFYVDVSHQEV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.55, ALogP 4.68, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: RPHFIAIPAVYSMI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 511.6, ALogP 3.74, HBA 5, HBD 0, PSA 87.65, QED 0.41
Compound (SMILES): CCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIKey: VEYBRQDBIZZUHL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 581.49, ALogP 5.07, HBA 6, HBD 1, PSA 98.23, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-c2cncc(-n3ncc4ccc(NCCOc5ccccc5)cc43)n2)cc1
InChIKey: BQBOPOXTEJBLOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.49, ALogP 4.67, HBA 7, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): CSc1nc2ccccc2n1C(C)=O
InChIKey: XGSBTQOZGCUAJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.27, ALogP 2.42, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: JNSSIVIYSVHAAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 596.13, ALogP 7.33, HBA 8, HBD 1, PSA 100.37, QED 0.2
Compound (SMILES): CC(C)Nc1ccc(F)c(Nc2cncc(-c3ccc(C(=O)O)cc3)n2)c1
InChIKey: WHSYRUWWUUWAGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.4, ALogP 4.54, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(Nc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1
InChIKey: VWWUMBUTNQFTTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.47, ALogP 2.35, HBA 8, HBD 3, PSA 120.95, QED 0.44
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: RUXHGBQAUBFQHK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.39, HBA 4, HBD 2, PSA 67.16, QED 0.46
Compound (SMILES): CC(C)N1CCCC(Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1
InChIKey: QSKQVYGGIODIIN-QBGQUKIHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.63, ALogP 5.06, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC/C=C(/CO)Cc1ccc(C(F)(F)F)cc1
InChIKey: FVAWCZNGHJWBPS-BJMVGYQFSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 (unknown origin) intracellular domain assessed as dissociation constant by ITC analysis
Measurement: Kd = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 406.19, ALogP 2.39, HBA 5, HBD 4, PSA 133.52, QED 0.38
Compound (SMILES): CC(=O)c1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QAVVAUOBRVKZHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.28, ALogP 4.2, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): FC(F)(F)c1cc(NCc2cnc(-c3ccc(Cl)cc3)s2)ccn1
InChIKey: HEOXXGLUMYLVQE-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.8, ALogP 5.49, HBA 4, HBD 1, PSA 37.81, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: HBBUWMWLEWOSFT-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.56, ALogP 4.46, HBA 5, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: UXXCNXOXHKKCAT-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 581.02, ALogP 5.71, HBA 4, HBD 3, PSA 107.61, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(F)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: XYFQNLTVUBFVKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 579.68, ALogP 6.82, HBA 8, HBD 1, PSA 100.37, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCCCNC(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QDTBNMBZXZYNQR-NPWJKDSHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1018.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: VEQHVRMDPRCUAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.55
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant human HDAC1 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): COc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(-n5ccn(-c6ccc7c(cnn7C)c6F)c5=O)c4[C@@H]2C)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C
InChIKey: JPDOCZSXAARVDW-VVKXFPHTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 expressed in HEK293 cells assessed as reduction in intracellular cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 891.94, ALogP 7.15, HBA 14, HBD 1, PSA 168.82, QED 0.17
Compound (SMILES): Cc1c(OCCCN2CC(O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XGAODSQDVCHKIN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.6, ALogP 4, HBA 7, HBD 3, PSA 90.99, QED 0.28
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccccc5)c4=O)CC[C@@H]32)C1
InChIKey: GRGJROSLGWEKAD-VMGXIZMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.65, ALogP 4.62, HBA 6, HBD 1, PSA 77.12, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: IFRQFKKVGZRIBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.86, ALogP 2.23, HBA 8, HBD 4, PSA 143.12, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1Cc2c([nH]c3ccccc23)CN([C@@H](CC(=O)O)C(=O)NC2Cc3c([nH]c4ccccc34)CN(CC(=O)N3CCC[C@H]3C(=O)NCC(=O)NCC(N)=O)C2=O)C1=O
InChIKey: LSFQYZDKWTXPAX-BIJQIQHWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using Histone H4 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1426.47
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3cccnc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: ZKROBUUWVGNQQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 562.67, ALogP 6.07, HBA 9, HBD 1, PSA 113.26, QED 0.24
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(S(C)(=O)=O)cc4)ccc3c2)c1
InChIKey: ZDXLXWHHEZXHRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.57, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): C=CC(=O)N(Cc1ccc(C#N)c(Cl)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: HTONNMPIPBVBQK-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 395.89, ALogP 4.19, HBA 4, HBD 1, PSA 79.35, QED 0.74
Compound (SMILES): C#Cc1c(F)ccc2cc(N)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12.OCC(F)(F)F
InChIKey: APIRXSIVXGLMQF-NAIKRYSESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 670.66
Compound (SMILES): CN(C)Cc1ccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)cc1
InChIKey: GDGCBVJWWARBJM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 93.73 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.54, ALogP 4.51, HBA 4, HBD 2, PSA 66.49, QED 0.62
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CNCC(=O)O)c1
InChIKey: UKPGQAMZGMZTOX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.59, ALogP 5.19, HBA 8, HBD 2, PSA 122.93, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: RGTWKDPLANRMOY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 509.61, ALogP 3.3, HBA 6, HBD 1, PSA 107.88, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)C2[C@@H](O)CCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)c1
InChIKey: OVBAZPDZTDYHBW-LTBBCVMOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1136.36
Compound (SMILES): C[C@@H]1CC(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: HYUWOMFTJOFWPI-WDOBJEIGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 3, PSA 112.9, QED 0.42
Compound (SMILES): COc1cc(O)c(-c2cc(-c3ccc(O)cc3)nc(N3CCNCC3)n2)cc1CC=C(C)C
InChIKey: IWVDDNCSSVGRAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wildtype IDH1 extracted from Escherichia coli BL21 (DE3) cells using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 4.15, HBA 7, HBD 3, PSA 90.74, QED 0.49
Compound (SMILES): CC(=O)ON(CCO)CC(=O)NCC(=O)N(CCCNC(=N)CCl)CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)N(CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(C)CC(=O)N(CCCCN)CC(N)=O)CC(C)C
InChIKey: QYISLLFBBWRQET-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using Histone H4 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1519.17
Compound (SMILES): Cc1ccncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: SXLCNZXKZXEGKZ-SDDUWZMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NCOCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCC(C)C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: GQZQBHCXCMFVMI-TWLIWWBMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) (25 to 109 residues) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2248.69
Compound (SMILES): Cc1ncccc1-c1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: XJDULFYOLTZQHD-LGXAAPQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHO cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of agonist-induced response incubated for 22 to 24 hrs by luciferase detection reagent based assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 435.61, ALogP 6.74, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): COc1ccc(OCc2ccc(C(F)(F)F)cc2)c(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1
InChIKey: KPCDHZTUXFHTKT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 456.42, ALogP 4.54, HBA 6, HBD 2, PSA 106.18, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(F)cc(C(F)(F)F)c2)cc1
InChIKey: VFWVBJRVWMXZHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 298.24, ALogP 4.14, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC)CCC2c3ccccc3NC2C)cc1
InChIKey: NESVPAJHEDLVDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 169.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.59, ALogP 4.53, HBA 4, HBD 3, PSA 56.4, QED 0.38
Compound (SMILES): O=S(=O)(O)O[C@H]1[C@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@@H]1OP(O)(O)=S
InChIKey: WCLOAHSDYNCIIG-ITGDANNXSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 708.49, ALogP -3.65, HBA 15, HBD 9, PSA 339.87, QED 0.07
Compound (SMILES): CCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: HMWMMKXREPMCGY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccc4ccccc4c3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: UKIXUCXCKHBNOI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 477.56, ALogP 7.32, HBA 4, HBD 0, PSA 30.71, QED 0.26
Compound (SMILES): CSc1nc2cc(F)ccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: DVPQFYOIADKREJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.35, ALogP 4.03, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)n2c(S)nc3ccccc32)cc1
InChIKey: BCUVEOXQCJXVRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.32, HBA 4, HBD 1, PSA 34.89, QED 0.69
Compound (SMILES): Cc1cc2c(c(O)c1-c1cc3c(nn1)N([C@@H]1CCCC[C@H]1O)CCO3)CCO2
InChIKey: XJMBXZFRHYTKGF-HZPDHXFCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 dependent pyroptosis in human THP-1 cells preincubated with compound for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin dye based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.45, ALogP 2.59, HBA 7, HBD 2, PSA 87.94, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(NCc2cnc(-c3ccc(Cl)s3)s2)ccn1
InChIKey: XMNFIESBGUNRAL-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.83, ALogP 5.55, HBA 5, HBD 1, PSA 37.81, QED 0.65