lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2ccc3ncnc(Nc4cnn(CCO)c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DUUVJFLCJKWQTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.55, ALogP 3.71, HBA 10, HBD 3, PSA 144.15, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: NNDBLCMCQYTBKC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.81, ALogP 5.09, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: DTEWSDGBCMIPIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 325.37, ALogP 2.05, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)NN2C(=O)c2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: KJUSPADQYSCMML-KQWNVCNZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 1887.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 564.01, ALogP 4.35, HBA 7, HBD 2, PSA 125.34, QED 0.31
Compound (SMILES): CC(C)N1c2cc(Nc3cccc(-c4ccccc4)c3)ccc2N(C)C(=O)[C@H]1C
InChIKey: TTWCINRTDMLFOF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 357.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.51, ALogP 5.68, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COc1c(OCCO)cc2oc3cc(OCCO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: LNPGANSNLMUNDR-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.57, ALogP 4.42, HBA 8, HBD 3, PSA 118.59, QED 0.26
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC[C@@H]4CCCNC4)c(F)c3)nc12
InChIKey: UHXLFEKUTMACAU-MRXNPFEDSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 491.59, ALogP 4.98, HBA 7, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)N[C@H]4CCNC4)c(F)c3)nc12
InChIKey: OQEAMQYNXJCDOO-HNNXBMFYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 132.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.54, ALogP 4.34, HBA 7, HBD 3, PSA 88.17, QED 0.39
Compound (SMILES): O=C(Nc1cn(C2CCOCC2)nc1C(F)(F)F)c1cnc2ccc(N[C@@H]3CCCNC3)nn12
InChIKey: YNFIIXKQCFXIFN-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.48, ALogP 2.71, HBA 9, HBD 3, PSA 110.4, QED 0.52
Compound (SMILES): CCCCCC(=O)N1CC(F)(F)C[C@@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)[C@@H](C)CC
InChIKey: MEJIGLZXBQVUAW-KZDDHRSZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 measured at 5 mins interval for 1 hr by fluorescence method
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 595.69, ALogP 2.49, HBA 6, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc21
InChIKey: NMBLUQNTFIKYOD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP BRD (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.47, ALogP 4.7, HBA 2, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4C[C@H](O)[C@@H](O)C4)cc3)ccc21)N(O)C=O
InChIKey: HOWGEUFURVGLOQ-FKBYEOEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 0.91, HBA 9, HBD 3, PSA 114.95, QED 0.17
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QEWJRTUCCOIWLO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 532.57, ALogP 4.56, HBA 5, HBD 3, PSA 90.28, QED 0.34
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2CCCCC2)cc1
InChIKey: XUKRUIUVFDEQJC-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 464.65, ALogP 5.91, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: FPVBFPYOQPTNLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.63, ALogP 5.02, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)cc2OC)nc2[nH]ccc12
InChIKey: LMFRLKQMMLEFRK-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.64
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MJMYPIVLFFMZAC-YYSPBGNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.13, ALogP 5.51, HBA 5, HBD 2, PSA 108.29, QED 0.23
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: HAKCXDQYXBFDFO-QHOAOGIMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 563.83, ALogP 1.61, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)c(O)c1
InChIKey: IZAYEKLSRQREBG-ODLFYWEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 3679 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.37, ALogP 2.79, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C)cn2)c1OC
InChIKey: QEFXBBGNUZPWAR-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 432.48, ALogP 3.31, HBA 7, HBD 3, PSA 118.13, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: YXOUVVXABJCBBF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.31, HBA 6, HBD 2, PSA 108.28, QED 0.47
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCC(O)CC6=O)ccc54)ncn3)CC2)n1
InChIKey: WAIIWEMCNMMQNI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C#N)cc1
InChIKey: VSOFJXYIAAOSEW-WWECBPANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.5, ALogP 6.51, HBA 2, HBD 2, PSA 76.88, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: LOWGMOBERRABOT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 29990 nM (pChEMBL 4.519999980926514)
Descriptors: MW 493.54, ALogP 3.78, HBA 7, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIKey: SDFQXNZVVJQIAX-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.92, ALogP 2.87, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): CN(c1ccc2ncc(C(=O)Nc3cn(C)nc3C(F)F)n2n1)[C@@H]1CCCNC1
InChIKey: SDXBZGUADFDMJU-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 1.84, HBA 8, HBD 2, PSA 92.38, QED 0.67
Compound (SMILES): C#CCN1CCC(CO)CC1
InChIKey: VCERCHZMFVTHBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.22, ALogP 0.32, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIKey: PQUGAIQHFVZMFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 447.5, ALogP 1.14, HBA 10, HBD 3, PSA 126.02, QED 0.4
Compound (SMILES): CNC(=O)c1cc(N2C(=O)c3cccnc3Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: JGLSUCDVLIJDRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.93, ALogP 6.24, HBA 6, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): Cc1noc(C)c1-c1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: NUHULANAKMSLMG-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.66, ALogP 4.87, HBA 6, HBD 3, PSA 90.63, QED 0.27
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c([C@@H]5CCNC5)cc34)c2c1
InChIKey: QFPDYVCUELOMKG-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.36, ALogP 2.35, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AJVDIBTZNDJXEE-JMHPHXCKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1080.23
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4ccc(F)cc4)cc32)c(C)c1NC(=O)CBr
InChIKey: ZJURVNAPYUVIOQ-LQFJMUIISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.43, ALogP 4.96, HBA 3, HBD 4, PSA 103.09, QED 0.25
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: ZKNGMBILHNEOGA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 712.25, ALogP 5.16, HBA 8, HBD 2, PSA 150.39, QED 0.22
Compound (SMILES): COc1cc(NC(=O)[C@H](N)c2ccccc2Cl)ccc1-c1cn[nH]c1
InChIKey: KGOAUGHDPHDYBB-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.81, ALogP 3.38, HBA 4, HBD 3, PSA 93.03, QED 0.65
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1N)[C@@H](C(N)=O)c1ccccc1
InChIKey: ZJVZWZAQXWIKKN-SPLOXXLWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.44, ALogP 3.98, HBA 3, HBD 2, PSA 89.42, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NCC3CN(C)CCO3)nn2)cc1
InChIKey: UDYUHSYHKYFDAY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.38, ALogP 0.64, HBA 6, HBD 1, PSA 72.28, QED 0.9
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: LJPFQRZFSXXCHM-HSZRJFAPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.16, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JVMPHSVTHWBZJL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.6, ALogP 4.19, HBA 9, HBD 1, PSA 91.55, QED 0.42
Compound (SMILES): Cc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: ODWPRNVQRZRNOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): OC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
InChIKey: HGYWFXIFINVXSA-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 330.39, ALogP 3.77, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CC(C)(COc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: GRSMVVJJBSUIMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.87, ALogP 5.14, HBA 4, HBD 2, PSA 85.44, QED 0.6
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](CC#N)C4)c3)n2)cn1
InChIKey: KFJISGLWXZJDHZ-GGYDESQDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.45, ALogP 2.93, HBA 9, HBD 0, PSA 113.41, QED 0.51
Compound (SMILES): CCCCCn1cc(-c2ccccc2CO)nc1N.Cl
InChIKey: JWVONKSINUZIKG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 259.35, ALogP 2.81, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(O)cc2OC)cc1
InChIKey: QUHXNRWSZSZFQO-WKALFTOFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 46570 nM (pChEMBL 4.329999923706055)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@]3(O)CC[C@H](NCc4ccc(Cl)c(Cl)c4)CC3)c2n1
InChIKey: RHKNPNAVFDYBFT-BCTVQRCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 478.39, ALogP 5.48, HBA 5, HBD 2, PSA 67.27, QED 0.47
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4nccc(N5CCOCC5)c4c3)c2c1
InChIKey: YQGPMPFGHBENNN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 387.44, ALogP 2.97, HBA 5, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): O=C(CNc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GUYXNRCOBYJATK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.35, ALogP 5.78, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(C2)C3)o1
InChIKey: MXHDDQMKDNLNRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.87, ALogP 4.28, HBA 8, HBD 1, PSA 90.89, QED 0.66
Compound (SMILES): CCC/C=C/COCC(=O)Nc1ccccc1-c1nc2ncccc2[nH]1
InChIKey: PBRSEQTYGDAIAF-QPJJXVBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CCCn1c2cc(N3CCN(C)CC3)c(OC)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: GMZGLTBDGHVBQK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 429.52, ALogP 3.68, HBA 6, HBD 1, PSA 77.29, QED 0.54
Compound (SMILES): Br.CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: VGRFXDLWSAJZIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 380.66, ALogP 2.64, HBA 7, HBD 2, PSA 98.46, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: AKJPLHAFMUFSEO-WXMAUWIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.86, ALogP 5.13, HBA 5, HBD 2, PSA 82.51, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1
InChIKey: YBTQYKAFFKFNGS-APWZRJJASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.48, ALogP 3.72, HBA 5, HBD 1, PSA 75.29, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3c(Cl)cccc3Cl)c2)c1
InChIKey: QDOLZAUQJGYSFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 608.55, ALogP 6.9, HBA 6, HBD 3, PSA 109, QED 0.14
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: GGEHWIKRSUPVJI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CCOC(=O)CNP(=O)(CCC=C(C)C)Oc1cccc2ccccc12
InChIKey: BBXRNDBOBQPOMY-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.41, ALogP 4.92, HBA 4, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1
InChIKey: WEWJFMNQRDNQRG-UHSQPCAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 539.72, ALogP 6.53, HBA 4, HBD 3, PSA 93.88, QED 0.19
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cn2)CC1
InChIKey: JYGMHAWAUDNFTL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 510.02, ALogP 4.26, HBA 7, HBD 2, PSA 119.7, QED 0.41
Compound (SMILES): C=CCCCc1ccnc2ccc(-c3c[nH]c4ncc(CN(C)CC=C)cc34)cc12
InChIKey: QBCDQXGBQXNGKL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 396.54, ALogP 5.9, HBA 3, HBD 1, PSA 44.81, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)cc1
InChIKey: ROZAKKISAVUZDL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.71, ALogP 2.7, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(OC)cn2)c1OC
InChIKey: GKHGVNLHTJTHHE-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 448.48, ALogP 3.01, HBA 8, HBD 3, PSA 127.36, QED 0.48
Compound (SMILES): COc1ccc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2c1
InChIKey: SLQRKCARQYFVRI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.88, ALogP 4.39, HBA 7, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIKey: WMMCWNRDLKCWCI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 562.57, ALogP 5.07, HBA 8, HBD 2, PSA 101.28, QED 0.2
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3nc4ccccc4[nH]3)ccc12
InChIKey: MYEKZIIQLAWQCM-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 4.42, HBA 6, HBD 3, PSA 100.38, QED 0.3
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)ccnc5[nH]4)c3n2)c1
InChIKey: GDAKGBQDCZVDKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.54, ALogP 4.3, HBA 7, HBD 3, PSA 128.37, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: HQQDBGZFUMHFCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.83, ALogP 2.8, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: SLTJWWWSMIEVRF-TZHWMEPESA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 808.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 602.7, ALogP 4.28, HBA 11, HBD 4, PSA 161.27, QED 0.11
Compound (SMILES): CC(C)COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: VBOPOANOSXCWQK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.09, ALogP 5.48, HBA 8, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)c3ccco3)CC2)CCc2ccc(Cl)cc21
InChIKey: KHPOIBBWMVNTMI-WFXMLNOXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in human HEK293 cells
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.98, ALogP 5.27, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccccc1
InChIKey: YGKGVBWYZLAWGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.44, ALogP 3.03, HBA 6, HBD 2, PSA 77.99, QED 0.74
Compound (SMILES): Oc1ccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: RCEHDVHLUQMMMG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.44, ALogP 4.66, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCC3CCC3)n2)C1
InChIKey: RWXQUMHJZNSUEX-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.56, ALogP 4.01, HBA 5, HBD 2, PSA 91.76, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]n2)s1
InChIKey: BRJXQFKKCOUCJK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 345.47, ALogP 5.41, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: KIGTWRVCUHXYDH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2cccc(F)c2)n1
InChIKey: QSSHMVOWCRUZLX-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3cccnc3)ccc12
InChIKey: MCLSGHNOILXBJL-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.53, ALogP 3.66, HBA 6, HBD 2, PSA 84.59, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: BJGUNPHAGGXHRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 3.12, HBA 6, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(-c3ccccc3O)c21
InChIKey: ZQRVIVRAYKMRTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 335.36, ALogP 3.18, HBA 4, HBD 3, PSA 101.23, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(OCCCCN[N+]3(C)CCN(c4ccc(/C=C5\Cc6cc(OC)c(OC)cc6C5=O)cc4)CC3)cc1)C2.[Br-]
InChIKey: VOHMWGFSXCAZBO-ITBPEVLBSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 744.91, ALogP 7, HBA 9, HBD 1, PSA 95.56, QED 0.08
Compound (SMILES): Cc1n[nH]cc1-c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BPYMZTBMBKFQPY-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.51, HBA 5, HBD 4, PSA 94.31, QED 0.37
Compound (SMILES): Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: REWJLEXLSFEDEB-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.51, ALogP 3.23, HBA 6, HBD 1, PSA 86.09, QED 0.7
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(C)cn3c2=O)cc1
InChIKey: ZRQDJERBFVZOEZ-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)N1C[C@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DXBCKIUURVNHRZ-DVKBMCPXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.59, ALogP 2.4, HBA 5, HBD 5, PSA 154.35, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: LWWQXOKIFCFZLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.36, ALogP 6.28, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)ccc12
InChIKey: LVYYLNLPUVKOQN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 590.6, ALogP 7.56, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: ARJRTTZELVZADZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 583.22, ALogP 7.17, HBA 5, HBD 0, PSA 23.88, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LKYSPGTYQNANFL-GYVBEWGNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1707.07