lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant (unknown origin)
Measurement: Kd = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader
Measurement: IC50 = 1863.5 nM (pChEMBL 5.730000019073486)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins in presence of 200 uM of 2-OG by FP based competitive binding assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): C[n+]1cccnc1Br
InChIKey: DPKKJSJVHMIUKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate and 100 nM HDAC8 preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.42
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: QKXLHLCDBNXSBT-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) using histone peptide/SAM as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 4 (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using biotin-tagged Histone H4 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-ZIQFBCGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.3
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: WBJZVUPGWANLHC-RIERNIPTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: WIRYPTJCDMKAIN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.7, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 by fluorescence microplate reader assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD mutant (unknown origin)
Measurement: Kd = 18.22 nM (pChEMBL 7.739999771118164)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins in presence of 20 uM of 2-OG by FP based competitive binding assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UMN6
Assay: Inhibition of MLL4 (unknown origin) using histone peptide/SAM as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human PRMT9 using biotin-tagged SAP145 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 2166 nM (pChEMBL 5.659999847412109)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from human ERG by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2A1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/D835V mutant (unknown origin)
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 703.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins in presence of 2 uM of 2-OG by FP based competitive binding assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using histone peptide/SAM as substrate by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-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) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using biotin-tagged Histone H4 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of PARP12 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CK2A2 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-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 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/F691L mutant (unknown origin)
Measurement: Kd = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-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 = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins in presence of 0.2 uM of 2-OG by FP based competitive binding assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) using histone peptide/SAM as substrate by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-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 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-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 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-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 = 9219 nM (pChEMBL 5.039999961853027)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of human MLL1 using biotin-tagged Histone H3 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 35914 nM (pChEMBL 4.449999809265137)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 K663Q mutant (unknown origin)
Measurement: Kd = 120.93 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7293 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3788 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using histone peptide/SAM as substrate by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 51623 nM (pChEMBL 4.289999961853027)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) by calcium flux assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3709 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6026 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant (unknown origin)
Measurement: Kd = 77.24 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5596 nM (pChEMBL 5.25)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) expressed in Escherichia coli incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83