lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: KWVAWCIFTWFIGR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.53, ALogP 4.46, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1
InChIKey: JLPZIAGJKHDMOQ-SYJVCXSYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): C=CC(=O)N1CCCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VLXVMCBLCHFCRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.43, ALogP 2.47, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: LIBGFKZVXOPEFF-JRZNSJKLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of NanoBRET kinase tracer K4 binding to full-length human C-terminal NanoLuc-tagged p38alpha MAPK expressed in HEK293T cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 619.7, ALogP 4.72, HBA 7, HBD 3, PSA 112.13, QED 0.18
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCC1(C)NC(=O)NC1=O)c(=O)n2C
InChIKey: SRAANCRTQOBJIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Aggregation-based inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH and 0.05% Triton X-100 by detergent-addition assay
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 348.36, ALogP -0.8, HBA 8, HBD 2, PSA 120.02, QED 0.54
Compound (SMILES): O=C(On1nnc2ncccc21)c1c[nH]c2ccc(Br)cc12
InChIKey: XLDVXYDNCAZWFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 358.16, ALogP 2.34, HBA 6, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human liver microsomes expressing CYP4F11
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: PANBREJDABCIHR-RCUQFMMVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.44, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@@]4(CCCCc5ccccc54)S3)CC2)cc1
InChIKey: BQQVHGNECOAVRL-OTTABGKNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.69, ALogP 6.37, HBA 3, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: PQFYSGVZZUUEBF-QBDSHZSTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.69, ALogP 5.79, HBA 4, HBD 1, PSA 26.71, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: GVHHLMQCEJPCGL-MQGJPIDWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.57, ALogP 2.14, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C(C)C)CC3)c1
InChIKey: UCNORYMEQYRCIL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCCN(Cc2ccccc2)CC1
InChIKey: OQWBYKJHYQEDEJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 344.46, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCN(CC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: IEEYFJFKQLDSES-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 673.49, ALogP 4.87, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-BJKOFHAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AGTR1 stably expressed in CHO cells assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 sec by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c2ccccc12
InChIKey: AOAMFXGEGMMVGV-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.97, ALogP 2.62, HBA 10, HBD 2, PSA 137.49, QED 0.35
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIKey: DKPKTCLHWHWWML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 376.48, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NDCYYZKYWWWIHX-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UHZMCBKFZIOFLI-DVNJHFJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): Cc1ncc(-c2cc(NC(=O)c3ccc(OCc4ccccn4)cc3)c(C)cc2C)[nH]1
InChIKey: GBHZJOLYBNNCNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.49, ALogP 5.23, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2c(C)cc(C)cc2C)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: SLMHJYKHTHZBPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.6, ALogP 6.85, HBA 3, HBD 3, PSA 82.8, QED 0.14
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4CC3CC3)n2)cn1
InChIKey: APPHWDAISNRKAR-HOTGVXAUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 6968 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.42, ALogP 1.42, HBA 7, HBD 0, PSA 73.87, QED 0.84
Compound (SMILES): Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1
InChIKey: RHVBFUUBRLMWIC-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.42, ALogP -0.91, HBA 10, HBD 5, PSA 179.89, QED 0.17
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cnn(C)c2)n1
InChIKey: RTLJSJQFOKJTGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 6797 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.35, ALogP 1.91, HBA 7, HBD 1, PSA 90.52, QED 0.79
Compound (SMILES): O=C(CCCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: PXMFCTWQJNQTTE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.41, ALogP 3.33, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CCCOc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: YIKYZCBJLHVTIF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.5, ALogP 5.57, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(CSc1ncnc2sccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIKey: HBTGBSDLKRXUMQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 458.59, ALogP 2.2, HBA 10, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccc(F)cc4c3)nn2)CC1
InChIKey: JFIFTUZQRREXAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1
InChIKey: SPZRGZXCLKMLCA-MDZDMXLPSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(Nc4ccccc4)nccn23)cc1
InChIKey: OUKDCFUUSOUORH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.43, ALogP 4.03, HBA 5, HBD 2, PSA 71.32, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: PCFGMPNKAUVMPL-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(F)(F)F)C4)C3)nc21
InChIKey: KGFKWWUWKDTEFH-CVEARBPZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.43, ALogP 5.71, HBA 7, HBD 0, PSA 73.87, QED 0.39
Compound (SMILES): COc1cccc2c1NC(C(=O)Nc1ccccc1)C1CC=CC21
InChIKey: SDPYPHRUFXBJFY-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P17535
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCCC#Cc1cc(C(=O)OCC)nc2ccc(OC)cc12
InChIKey: BNQJTSOZEFYSJR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate by spectrofluorometric analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.38, ALogP 3.96, HBA 4, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CC[C@@H](NC(=O)OC)C4)c4ccccc4)n3)cc2)cc1
InChIKey: ALCPNYAJBBAPME-BBLOSTOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 677.81, ALogP 6.03, HBA 6, HBD 4, PSA 148.76, QED 0.16
Compound (SMILES): CN(c1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)C1CCCCC1
InChIKey: XAEFLPQOZOBPDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.41, ALogP 4.11, HBA 5, HBD 2, PSA 84.14, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-AHWVRZQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCN)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: QWHJPPHOWKVMDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.52, ALogP 3.5, HBA 9, HBD 1, PSA 113.99, QED 0.41
Compound (SMILES): CC(c1ccc(C(=O)N2CCc3cc(C(C)(C)C)ccc32)cc1)N1CCCCC1
InChIKey: QFHVYJYZXKGMDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cell microsomes using vivid BOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.57, ALogP 5.73, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCN(C(=O)CN(C)C)CC3)nc12
InChIKey: ZUBKIRZNMSNCQM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.55, ALogP 2.74, HBA 6, HBD 0, PSA 63.37, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIKey: HCMMROKOKZFBSA-VUIPDPFBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 952.97, ALogP 1.58, HBA 9, HBD 9, PSA 258.15, QED 0.04
Compound (SMILES): CCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNXTXEWWUBRVQD-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)CCCNC(=O)OCc4ccccc4)c4ccccc4)n3)cc2)cc1
InChIKey: LOHFZNKALOTZPK-OMBCEYFDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 726.88, ALogP 7.71, HBA 6, HBD 4, PSA 145.52, QED 0.08
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccccc1C
InChIKey: HWSORANVUWOHGI-ZCDUZLAESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): NC1=N[C@@]2([C@@H]3C[C@H]3C(=O)Nc3ccc(F)cn3)COC[C@H]2CS1
InChIKey: BPFYCHBMLLBUKA-DOKDZLDGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 336.39, ALogP 1.24, HBA 6, HBD 2, PSA 89.6, QED 0.87
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1CC
InChIKey: CQMOVLILPICCQB-MOPGFXCFSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.91, ALogP 4.75, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c(C(C)(C)C)c1
InChIKey: WIIXOGOVCBLROX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cell microsomes using vivid BOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 406.61, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2SSc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: WYQCKNOAYBPKCO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 708.69, ALogP 5.72, HBA 14, HBD 2, PSA 264.9, QED 0.1
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCc4ccccc4)cc3)[nH]c2c1
InChIKey: WWUAIIGXFQPFMA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1
InChIKey: AAXAPRBXIXPQIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 451.59, ALogP 4.86, HBA 6, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1
InChIKey: GKOCUWKOXITQPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: JUPJHVDBZIVSFN-ALTRSKMRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 473.3, ALogP -2.31, HBA 12, HBD 6, PSA 226.42, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: YBHXIMPOGZHPJE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 449.94, ALogP 4.52, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4ccccc43)CC2)C1
InChIKey: BRDRNNHCHFSJKN-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.74, ALogP 5.05, HBA 6, HBD 2, PSA 79.36, QED 0.39
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCCc1cccc(n1)Nc1cc2ccn1
InChIKey: BUEIIDNJPLCPBE-BXKMTCNYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.51, ALogP 2.18, HBA 7, HBD 2, PSA 120.24, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in empty vector transfected human NCI-H1155 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
InChIKey: HXXCNYPJYOGDGN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69
Compound (SMILES): O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): NC(=O)c1cccc(CNC2CCN(c3ccc(F)c(Cl)c3)C2)c1
InChIKey: WFLAIMWDHDADBE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-DTG from recombinant sigma 2 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.82, ALogP 2.95, HBA 3, HBD 2, PSA 58.36, QED 0.87
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCCC2)cc1
InChIKey: PHHBYBVJBFUUCM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1448.6 nM (pChEMBL 5.840000152587891)
Descriptors: MW 604.53, ALogP 9.57, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): COC(=O)C1=Cc2ccccc2OC(=O)C1
InChIKey: VYYOBIPGDFUPNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.55, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC(=O)C1=Cc2ccc(C)cc2OC(=O)C1
InChIKey: URVAGYDVWYCQJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(O)CCCc1ccc(OCC2=C(c3ccc(C4CC4)cc3)CCCC2)cc1
InChIKey: MQTLWULQQFNNGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: BRET assay: Beta (β) arrestin 2 Interaction Assay (BRET assay) was performed using CHO-K1 cells stably expressing the GPR120 receptor using β-galactosidase (Beta gal) enzyme fragment complementation assay. The measurement of GPR120 activation upon agonist activation was directly provided by β-arrestin recruitment. One day before the β-arrestin 2 assay, CHO-K1 cells were seeded and incubated overnight at 37° C. in a 5% CO2 humidified atmosphere. Cells were treated with the test compounds in the various concentrations ranging from 30 μM to 1 nM and incubated for 2 hours for GPCR (GPR120) activation. Extent of Arrestin recruitment was measured by adding detection reagents for Beta gal complementation assay and was further incubated for 1 hour. The chemi-luminescent signal was detected on Polar Star (BMG Labtech). The dose-response curve was analyzed using Sigma Plot/Graph Pad. The EC50 (concentration of the test compounds where 50% of compounds' maximal activity is observed) values were calculated from the dose-response curve.
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.52, ALogP 6.38, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: VHGGVTVFPZUWCU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 658.64, ALogP 5.79, HBA 9, HBD 2, PSA 144.51, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-JCAOREMYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): CC(C)C[C@@H](NC1CCC(C(F)(F)F)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: FVTBPGJWNYCKKC-CGSZWWBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 533.64, ALogP 4.55, HBA 5, HBD 3, PSA 100.35, QED 0.46
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccccc2)no1)NO
InChIKey: OVNOAUWBQFKVEC-MOPGFXCFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.88, HBA 6, HBD 2, PSA 108.56, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: ZAXWFSSGAMZORJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.45, ALogP 3.53, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CN(C)Cc4ccccn4)c3)[nH]c2c1
InChIKey: XZFRSRFJZMNCHJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): CC1(O)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2C#N)C1
InChIKey: XJOWZMINWBTRJB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.58, ALogP 4.49, HBA 9, HBD 2, PSA 108.46, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)NCc4ccccc4)cc3)sc2c1
InChIKey: NSBSEDBIIAWIEU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.49, ALogP 4.49, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12
InChIKey: CSFVNWLUHMFCDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 217.27, ALogP 1.9, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C1C=C(c2cccnc2)C(=O)c2c(CCNC3CCCCC3)c[nH]c21
InChIKey: IVBIHPIVLAKRIR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 349.43, ALogP 3.34, HBA 4, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YBJBHTIPCKIVHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.39, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCCC2CNCCO2)cn(Cc2ccccc2)c1=O
InChIKey: CMAOQOYFIZBHPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.49, ALogP 0.75, HBA 6, HBD 3, PSA 101.46, QED 0.56
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ODNKSLDGFCIXQD-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2-alpha in human 786-0 cells cells harboring HRE-Luc2P reporter construct incubated for 48 hrs by ONE-Glo EX reagent based luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.83, ALogP 3.57, HBA 5, HBD 1, PSA 78.16, QED 0.85
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: FIPMUXBLEXJJMY-OBGWFSINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.51, ALogP 7.23, HBA 2, HBD 0, PSA 29.96, QED 0.27
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXMUBPOUNKVXGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.69, ALogP 4.58, HBA 9, HBD 3, PSA 107.78, QED 0.22
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: CEYIJYHWWSYEHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.28, ALogP 3, HBA 3, HBD 2, PSA 90.19, QED 0.61
Compound (SMILES): CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: CKPFEBYAYLCXDR-RDPSFJRHSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of serine protease factor B in 50% human whole blood assessed as reduction in alternative pathway-mediated membrane attack complex formation pre-incubated for 15 mins before activated zymosan A stimulation for 50 mins by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.54, ALogP 5.4, HBA 3, HBD 2, PSA 65.56, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: NGJNMKMKJJDMSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 541.65, ALogP 3.06, HBA 5, HBD 2, PSA 121.01, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: CGIZKNXZEWIIHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 1371.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 507.76, ALogP 6.3, HBA 5, HBD 3, PSA 88.02, QED 0.16
Compound (SMILES): CCOc1cc(Cl)c(NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: ONQZFYMAIMYOJF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.11, ALogP 4.58, HBA 8, HBD 2, PSA 82.2, QED 0.45
Compound (SMILES): CC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIKey: PDDFPOZHGLNQPP-MJGOQNOKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.5, ALogP 4.34, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29