lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N1CCN(C)CC1
InChIKey: NJMDYQULQGQEIF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.35, ALogP 1.3, HBA 6, HBD 0, PSA 54.38, QED 0.85
Compound (SMILES): O=C(CCCc1csc(CCc2ccccc2)n1)NO
InChIKey: OBKLVGXTWYQTFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 95.04 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.39, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): Cn1cncc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: MZQNKAUAQQLZRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.47, ALogP 4.7, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3C)s2)cc(C)c1O
InChIKey: CPOWEJLJDJTWCU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.41, ALogP 5.26, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Br)c1
InChIKey: XCDCCVHZPSJDBH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.39, ALogP 4.85, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): Cc1ccc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)cc1
InChIKey: HFUKAMJZLWYFQM-BRJLIKDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): CC(c1cccc2ccccc12)N1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: IJJQEPOTICHEIW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.47, ALogP 3.71, HBA 4, HBD 1, PSA 57.06, QED 0.75
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccc(Cl)c3c2CCC3)n1
InChIKey: MCBRWQUTXJYWCL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.26, ALogP 4.19, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): O=S(=O)(Cc1cc(F)cc(Cl)c1)Nc1nnc(Cl)cc1O
InChIKey: LIGIRDISLRWNAM-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.17, ALogP 2.57, HBA 5, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): CCc1cc(Cc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: ISFMNSBYUVHDCJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.87, ALogP 4.49, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: YZIGYMKTOVATDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.47, ALogP 1.66, HBA 6, HBD 1, PSA 107.52, QED 0.7
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MDTRBZGINQEXRZ-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 293.33, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FQVJMVQKEAEUSI-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.84, ALogP 3.37, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): Cc1cccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)n1
InChIKey: WLMJUROXDOGLTR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.35, ALogP 3.83, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(C)O)c3)n[nH]c2c1
InChIKey: BQRHOTLMFJNXLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.83, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RUDKRUDNBKIVLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 575.76, ALogP 7.05, HBA 6, HBD 1, PSA 72.28, QED 0.18
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCCc3ccccc3)nc2n1
InChIKey: STGMFCFEORJZCN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 28130 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.62, ALogP 4.26, HBA 8, HBD 1, PSA 61.59, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(O)c1
InChIKey: YHIKLLSOXYXUBM-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(O)C3CC3)sc21
InChIKey: UOUHNBIDBBJEIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.53, ALogP 2.87, HBA 7, HBD 1, PSA 73.46, QED 0.62
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2cccc3ccccc23)cc1.Cl
InChIKey: GVGFTBMHFSAYKL-UQKRIMTDSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.39, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UCNHVBBFTAXUSX-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 688.78, ALogP 3.59, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(O)cc1
InChIKey: MCFVAJQSSWIGSN-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: BBHDDUNFXGRBHK-AHHJYCKTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Activation of glucagon receptor (unknown origin) transfected in HEK293 cells coinfected with luciferase reporter gene linked CRE element assessed as cAMP accumulation after 5 hrs in presence of luclite substrate by liquid scintillation counting
Measurement: EC50 = 0.0359 nM (pChEMBL 10.4399995803833)
Descriptors: MW 3450.81
Compound (SMILES): COCCC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: KUEGYYQIHIRUKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.41, ALogP 3.92, HBA 5, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5ccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: PGIAUFFQHWYDDN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1157.2
Compound (SMILES): CN(C(=O)OC(C)(C)C)c1cccc(-c2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIKey: CFKHQICAFSBJKG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.54, ALogP 6.43, HBA 4, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1
InChIKey: IOURSFGEKDQKOL-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical Fluorescence Intensity IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.41, ALogP 1.86, HBA 6, HBD 1, PSA 78.88, QED 0.73
Compound (SMILES): COc1ccc(CCNCCCOc2cc(=O)oc3ccccc23)cc1OC
InChIKey: INJDBADCPHQZED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 47070 nM (pChEMBL 4.329999923706055)
Descriptors: MW 383.44, ALogP 3.41, HBA 6, HBD 1, PSA 69.93, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GVTDENDTNQNJSR-WDZMQOHJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2551.97
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RROLNANUTQPFCP-ZUUNWQIRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 486.58, ALogP 2.1, HBA 9, HBD 3, PSA 110.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc2ccccc21
InChIKey: VXYIQPFTORVWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 4.74, HBA 6, HBD 0, PSA 76.29, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
InChIKey: VUIKWDIDFZKLCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by scintillation proximity Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.47, ALogP 3.37, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VPKBRCHCKOGQJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)N(CCCCCCC)C(=O)C12
InChIKey: JGANZSFJTHWDTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.73, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)N1C
InChIKey: PBAFOBIJSSTSFA-IYBDPMFKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.04, ALogP 3.22, HBA 9, HBD 2, PSA 91.45, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RKJQDXIEIREOLR-VQUHJAKLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2714.14
Compound (SMILES): Cc1cc(O)c(-c2ccc(C3(CN)CC3)cc2)c2c1[nH]c(=O)c1ccccc12
InChIKey: AIOQBMZRABXSCF-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.45, ALogP 4.35, HBA 3, HBD 3, PSA 79.11, QED 0.47
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C
InChIKey: DCHQNZAIUFIFEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.55, ALogP 3.68, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): Cc1cc(-n2cc(C3=CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: MLJKSWPNIQXPCX-HNNXBMFYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.48, ALogP 4.57, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ccco2)c1
InChIKey: ZKGQTSHJCCJMGL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.39, ALogP 3.02, HBA 4, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3CCC3)C2)CC1
InChIKey: WKYUBQRUXDYGNX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.54, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccccc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: XCPPYPUUPSDTJO-DHUJRADRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 605.67, ALogP 8.24, HBA 6, HBD 1, PSA 85.84, QED 0.18
Compound (SMILES): NCc1cc(-n2ccc3c(CO)cccc32)ncn1.O=C(O)C(F)(F)F
InChIKey: UUXRIUUDOSLHRV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 1.37, HBA 5, HBD 2, PSA 76.96, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIKey: UCLOLQONKUCIPI-FGXABTBTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCCOc4nonc4OC)cc3)cc1)CC2
InChIKey: AJZNPNXPGWPMRB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 545.64, ALogP 5.56, HBA 9, HBD 0, PSA 88.31, QED 0.2
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccncc2Cl)nc2cnccc12
InChIKey: PUOZBPWNFJJPCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.8, ALogP 4.56, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): [O-][S+](/C=C/CCN=C=S)c1ccccc1
InChIKey: KQIIWWSBYPTLNK-WEVVVXLNSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of nuclear CRM1 (unknown origin) by cell based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.35, ALogP 2.8, HBA 3, HBD 0, PSA 35.42, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1
InChIKey: PRRUCDFYOKQXGQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.52, ALogP 4.23, HBA 8, HBD 1, PSA 118.33, QED 0.33
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1
InChIKey: GCFPGFUOEIYTMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.1, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIKey: BQIQIDNGQSNUJD-UHFFFAOYSA-N
Target: Casein kinase II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2beta autophosphorylation (unknown origin) in presence of ATP by radiometric kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.25, ALogP 5.01, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): O=c1c2ccccc2n(CC2CO2)c2ccccc12
InChIKey: KRMZERAQRFRQKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase assessed as inhibition constant by UV-Vis spectra based Benesi Hilebrand equation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.28, ALogP 2.55, HBA 3, HBD 0, PSA 34.53, QED 0.52
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F
InChIKey: LSHBRESJOLLYTF-SNINSWTHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.5, ALogP 4.13, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CCc4ccccc43)[C@H]2C1
InChIKey: DYMWDTUJPDRKIQ-HIFRSBDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.35, ALogP 1.66, HBA 3, HBD 0, PSA 50.58, QED 0.68
Compound (SMILES): O=C(CCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: WYHNYHVVJRWBDV-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.41, ALogP 1.95, HBA 6, HBD 2, PSA 100.35, QED 0.43
Compound (SMILES): CCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CCC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: WAWUARFLBVZOKU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 458.9, ALogP 3.43, HBA 5, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCc3ccccc3)cc2)s1
InChIKey: VAEJOVDNYDUKQR-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.57, ALogP 3.06, HBA 6, HBD 1, PSA 94.3, QED 0.63
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(C)cccc12
InChIKey: UYPNCDRXSSSFOJ-KRWDZBQOSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 5.34, HBA 3, HBD 2, PSA 56.33, QED 0.45
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIKey: SNMWIYQJPOFTRL-SQAHTOPUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 478.58, ALogP 1.44, HBA 8, HBD 4, PSA 136.82, QED 0.26
Compound (SMILES): CCCCCCCCN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21
InChIKey: UVHFXXQRRGRGBJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.6, ALogP 4.74, HBA 5, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1[nH]c2ccccc2c1CO
InChIKey: DKEUIGDHHATYIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.48, ALogP 3.81, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc2oc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)nc2n1
InChIKey: KCCLOZVLWOHKLX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.45, ALogP 3.39, HBA 6, HBD 1, PSA 88.33, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YNDQSYNAWXKDSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 602.55, ALogP 4.83, HBA 5, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: GHCDPXGZRJTVEC-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.84, ALogP 4.06, HBA 6, HBD 0, PSA 69.9, QED 0.44
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: GUQKMCPLQINRIX-BJDAFJLYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2960.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: UYISDZNEWNTWNV-CCKDNWSJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3518.11
Compound (SMILES): COc1cc2nc(C3CC3)nc(C3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: XXJBIZCGMPWYCF-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 4.92, HBA 6, HBD 0, PSA 56.71, QED 0.57
Compound (SMILES): CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIKey: LPYSLMGRPBDRBK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 480.59, ALogP 3.81, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: UAFXMLYFRFORFY-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 545.46, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NAUWTFOEAFWMTI-XVFCMESISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.18, ALogP -3.11, HBA 10, HBD 6, PSA 221.5, QED 0.26
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: YUZKNKANEKVAKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 310.36, ALogP 2.46, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2cccc(F)c2)nc2ccccc12
InChIKey: FNCWTTGOPYMRSP-BUHFOSPRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.5, ALogP 5.08, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VCRVOVUTAHEQNK-RHLYTPARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 460.57, ALogP 4.52, HBA 6, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)C)C(C)C)C(C)(C)C)C(N)=O
InChIKey: FMJFMGSFMYHZTO-MESUSXFCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2430.84
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(Cl)cc2)cc1
InChIKey: IDPWWWMKYDNJLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.98, ALogP 5.54, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: AOJJJQANPFSQQB-XIHTUIPDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2584.96
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: XTRQLWDUMOTTDA-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 < 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccncc2)C2CCCC2)n1
InChIKey: GJKSZOREZRMHSO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 0, PSA 91.06, QED 0.79
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIKey: QPWALSGYSNGDJL-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.43, ALogP 5.72, HBA 5, HBD 1, PSA 50.28, QED 0.39
Compound (SMILES): C1=C\CCc2cc3c[n+](c2)CCCC/C=C\CC[C@@H]2CN(CCCC/1)CC[C@@H]32
InChIKey: KZDYUCMVPIMNIK-TWDPEFEGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20s immunoproteasome LMP2 in human erythrocytes using Ac-Pro-Ala-Leu-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.61, ALogP 5.57, HBA 1, HBD 0, PSA 7.12, QED 0.42
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIKey: CSXUQZMURGRPLY-WKULSOCRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi5 cells using L-Arginine 7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence microplate reader method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.93, ALogP 5.55, HBA 4, HBD 3, PSA 95.16, QED 0.22
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccc(Cl)cc1
InChIKey: WEZOBFYTYOBXPI-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.93, ALogP 5.21, HBA 4, HBD 4, PSA 99.81, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: VUGKUGXEDHMLTB-AYSNKSKXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1891.18
Compound (SMILES): COCCN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: ADUIOJAMEFYIGZ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.24, ALogP 1.78, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3cccc(F)c3)cc2)c1
InChIKey: AIKRYHTZFRGDNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.38, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.65