lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(N)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: ODTGXINNSNOMFG-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.63, ALogP 3.79, HBA 4, HBD 2, PSA 80.36, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BZXDRURNUJWBEW-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: YEMGKUJZEBAMPK-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 799.72, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: YAXGFAAKCUOWNM-GXHLCREISA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.63, ALogP 4.33, HBA 7, HBD 3, PSA 104.71, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: WLIJQAGXRURARW-KBPBESRZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.85, ALogP 3.65, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): O=C1NC(NC2COCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GHQYHWMWJLSKRP-ACAGNQJTSA-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.4, ALogP 1.13, HBA 7, HBD 2, PSA 84.84, QED 0.8
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(=O)(=O)N(C)C)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIKey: VQHIABNUZGYFSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.63, ALogP 2.98, HBA 8, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCC4)ccc3n2CCC(C)C)cc1
InChIKey: ZJWOQJYRYQBQGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably expressed in HEK293 cells assessed as induction of beta-arrestin 2 recruitment incubated for 2 hrs by luminescence based assay
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.54, ALogP 5.28, HBA 5, HBD 0, PSA 56.59, QED 0.5
Compound (SMILES): Cc1cnc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cn1
InChIKey: OKCYRFPVWRGQBV-CPSFFCFKSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.41, ALogP 2.01, HBA 7, HBD 2, PSA 92.16, QED 0.71
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MXEZQEFCKXVMFN-FXBPXSCXSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 392.53, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): C[n+]1cncc(Br)c1
InChIKey: KFAKEMDBMUVYCL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C314S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VJSOYRZFTRFBFM-MEFZMRIGSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.71
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: HVGPBVPBRHMVEH-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES release incubated for 20 hrs by ELISA
Measurement: EC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1443.16
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-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 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCC(=O)NO)c12
InChIKey: BHJOJVLBZYUYGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of recombinant BRD3 BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2594 nM (pChEMBL 5.590000152587891)
Descriptors: MW 466.54, ALogP 4.57, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 4 hrs by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from adrenergic alpha 2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: TWDAYUKEAHMUJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.52, ALogP 3.54, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: LHEVQARANJPCFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.4, ALogP 3.07, HBA 8, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: XQZSGOBAYDQIAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.95, ALogP 4.84, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BZXDRURNUJWBEW-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: YEMGKUJZEBAMPK-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 799.72, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: YAXGFAAKCUOWNM-GXHLCREISA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.63, ALogP 4.33, HBA 7, HBD 3, PSA 104.71, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: WLIJQAGXRURARW-KBPBESRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of human CDK8/Cyclin C preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.85, ALogP 3.65, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): O=C1NC(NC2COCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GHQYHWMWJLSKRP-ACAGNQJTSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.4, ALogP 1.13, HBA 7, HBD 2, PSA 84.84, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](NC(=O)CCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: POYKTLPXZQWHCS-XAIVAONWSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1221.44
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(=O)(=O)N(C)C)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIKey: VQHIABNUZGYFSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.63, ALogP 2.98, HBA 8, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): Cc1cnc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cn1
InChIKey: OKCYRFPVWRGQBV-CPSFFCFKSA-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 = 3955 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.41, ALogP 2.01, HBA 7, HBD 2, PSA 92.16, QED 0.71
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MXEZQEFCKXVMFN-FXBPXSCXSA-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 392.53, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): C[n+]1cncc(Br)c1
InChIKey: KFAKEMDBMUVYCL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C352S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VJSOYRZFTRFBFM-MEFZMRIGSA-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 = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.71
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-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 = 2881 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCC(=O)NO)c12
InChIKey: BHJOJVLBZYUYGS-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant BRDT BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.54, ALogP 4.57, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O14686
Assay: Inhibition of MLL2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 4 hrs by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MYUITEJWJZHTBH-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1136.33
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY600135 from 5-HT1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-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 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: LHEVQARANJPCFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.4, ALogP 3.07, HBA 8, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-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 = 5889 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-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 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-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 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CCC(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NOTNURPEFWOZFT-JBEIIWGISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1277.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BZXDRURNUJWBEW-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: YEMGKUJZEBAMPK-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 799.72, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: YAXGFAAKCUOWNM-GXHLCREISA-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.63, ALogP 4.33, HBA 7, HBD 3, PSA 104.71, QED 0.55
Compound (SMILES): O=C1NC(NC2COCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GHQYHWMWJLSKRP-ACAGNQJTSA-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 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.4, ALogP 1.13, HBA 7, HBD 2, PSA 84.84, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](NC(=O)CCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: POYKTLPXZQWHCS-XAIVAONWSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1221.44
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(=O)(=O)N(C)C)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIKey: VQHIABNUZGYFSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.63, ALogP 2.98, HBA 8, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): Cc1cnc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cn1
InChIKey: OKCYRFPVWRGQBV-CPSFFCFKSA-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 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.41, ALogP 2.01, HBA 7, HBD 2, PSA 92.16, QED 0.71
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MXEZQEFCKXVMFN-FXBPXSCXSA-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 = 3806 nM (pChEMBL 5.420000076293945)
Descriptors: MW 392.53, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): C[n+]1cncc(Br)c1
InChIKey: KFAKEMDBMUVYCL-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VJSOYRZFTRFBFM-MEFZMRIGSA-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 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.71
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-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 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Binding affinity to mouse TYK2 JH2 domain assessed as dissociation constant
Measurement: Kd = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-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 = 1002 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MYUITEJWJZHTBH-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1136.33
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-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 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CCC(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NOTNURPEFWOZFT-JBEIIWGISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1277.5
Compound (SMILES): CN1CCC(c2cnc3c(C(=O)Nc4cnn(C)c4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)c(N)oc3c2)CC1
InChIKey: RQTNDTPQEJBTSS-CVEARBPZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: Pim-1 and Pim-3 kinase assays-20 μL reactions were run in white 384 well polystyrene plates dotted with 0.8 μL compound/DMSO in the assay buffer (50 mM Tris, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, 5 mM DTT), containing 0.05 μm Biotin-labeled BAD peptide substrate (AnaSpec 62269), 1 mM ATP, and 2.5 pM (Pim-1, Invitrogen PV3503) or 1.25 pM (Pim-3, Millipore 14-738) enzyme for 1 h at 25° C. Reactions were stopped by addition of 10 μL STOP Buffer (150 mM Tris, pH=7.5, 150 mM NaCl, 75 mM EDTA, 0.01% Tween-20, 0.3% BSA) supplemented with Phospho-Bad (Ser112) Antibody (Cell Signaling 9291) diluted 666-fold, and Streptavidin donor beads (PerkinElmer 6760002) along with Protein-A acceptor beads (PerkinElmer 6760137) at 15 μg/mL each. Supplementation of the STOP buffer with beads and stopping the reactions were done under reduced light. Prior to the stopping reactions STOP buffer with beads was pre-incubated for 1 h in the dark at room temperature. After stopping the reactions, plates were incubated for 1 h in the dark at room temperature before reading on a PHERAstar FS plate reader (BMG Labtech) under reduced light.Pim-2 kinase assay-20 μL reactions were run in white 384 well polystyrene plates dotted with 0.8 μL compound/DMSO in the assay buffer (50 mM Tris, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, 5 mM DTT), containing 0.05 μm Fluorescein-labeled CREBtide peptide substrate (Invitrogen PV3508), 1 mM ATP, and 1 nM enzyme (Invitrogen PV3649) for 2 h at 25° C. Reactions were stopped by addition of 10 μL TR-FRET Dilution Buffer (Invitrogen PV3574) with 30 mM EDTA and 1.5 nM LanthaScreen Tb-CREB pSer133 antibody (Invitrogen PV3566). After 30 min. incubation at room temperature, plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.56, ALogP 2.92, HBA 9, HBD 3, PSA 131.47, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(Nc3ccncc3C(N)=O)c3cccn3n2)n1
InChIKey: UDIJBMFAHNPMBI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 361.37, ALogP 2.04, HBA 8, HBD 2, PSA 120.32, QED 0.56
Compound (SMILES): Cc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCC(C)(C)O
InChIKey: NMWJEIIVZBLXTC-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: An in vitro binding assay was used to determine the compound Ki value or ability to antagonize binding of a peptide agonist to the human melanin concentrating hormone receptor (MCHR1). Membranes from stably transfected HEK-293 cells expressing a mutated (E4Q, A5T) hMCHR1 receptor were prepared by dounce homogenization and differential centrifugation. Binding experiments were carried out with 0.5-1.0 μg of membrane protein incubated in a total of 0.2 mL in 25 mM HEPES (pH 7.4) with 10 mM MgCl2, 2 mM EGTA, and 0.1% BSA (Binding Buffer) for 90 min. For competition binding assays, reactions were carried out in the presence of with 0.06-0.1 nM [Phe13, [125I]Tyr19]-MCH and increasing concentrations of unlabeled test molecules. Reactions were terminated by rapid vacuum filtration over 96 well-GFC UNIFILTER® plates pre-coated with 0.075 mL binding buffer containing 1% BSA, and washed 3 times with 0.4 mL of Phospho-buffered Saline (pH 7.4) containing 0.01% TX-100. Filters were dried, 0.05 mL MicroScint 20 was added to each well and radioactivity was subsequently quantified by scintillation counting on a TOPCOUNT® microplate scintillation counter (Packard).
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.5, ALogP 4.21, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ncnc2c(C(=O)O)csc12
InChIKey: AVRBBUJFQUSUOR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13541
Assay: Fluorescence Polarization Assay: eIF4E protein was pre-incubated with EDA-m7GDP-ATTO-550 in FPB at 2xconcentrations for 5 minutes prior to the addition of compounds. Compounds (100x) were prepared using 3-fold serial dilutions in 100% DMSO, and subsequently diluted 1:50 in FPB to produce 2x stocks. 50 ul of 2x eIF4E/EDA-m7GDP-ATTO-550 were transferred to the wells of a 96-well half-area black flat bottom polystyrene plate. 50 ul of 2x test compound were added, and binding reactions were allowed to equilibrate for 30 minutes at room temperature while protected from light. The fluorescent polarization signal was detected using a Victor 2 multi-label counter (Perkin Elmer) and the concentration necessary to achieve inhibition of eIF4E/EDA-m7GDP-ATTO-550 binding by 50% (IC50) was calculated using data from an 8-point compound dilution series.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 585.95, ALogP 5.7, HBA 9, HBD 1, PSA 130.99, QED 0.27
Compound (SMILES): CN1CCN(CC2CCC(C(=O)Nc3cc4cc(-c5cnccn5)ccc4cn3)CC2)CC1
InChIKey: GDDXFCRZUTVIBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated ("100% control") forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (luM top) was run to serve as a positive compound control.
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.58, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.65
Compound (SMILES): CO[C@@H]1CN(c2nc3c(C)c(F)ccc3cc2-c2nc(C)no2)CC[C@@H]1NC1CCCCC1
InChIKey: WGAAINOKSFJJSS-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.56, ALogP 4.56, HBA 7, HBD 1, PSA 76.31, QED 0.61