lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
InChIKey: QIRBYYSKWYYQEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.68, ALogP 5.78, HBA 9, HBD 1, PSA 94.52, QED 0.28
Compound (SMILES): O=S(=O)(C(F)F)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RSGKCQRAGDMSDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.32, ALogP 2.9, HBA 8, HBD 3, PSA 132.95, QED 0.22
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1F
InChIKey: YXQYFSFTBNSCOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.64, ALogP 5.02, HBA 10, HBD 2, PSA 91.85, QED 0.39
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1.[Br-]
InChIKey: CETFFQOSAZVLDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 4.74, HBA 2, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC(C)(C)C2)cc1)c1ccccc1
InChIKey: MCIUTVHDOPIFLL-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIKey: HEWMSBRCTLVBIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.41, ALogP 1.95, HBA 7, HBD 3, PSA 113.83, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2)c1=O
InChIKey: AWSYHXQOARJYBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.5, ALogP 3.78, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccncn2)c1OC
InChIKey: FFLGDUUTRSHVAM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): Cl.NCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: XKYCTSHCXRBBDN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.4, ALogP 3, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Cc1c(Cc2ccc(-c3ccc(Cl)cc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: IEBMIXIYCFGRMG-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 561.08, ALogP 4.95, HBA 6, HBD 2, PSA 106, QED 0.28
Compound (SMILES): N#C/C=C/c1cc(Cl)cc(Oc2ccc(OS(=O)(=O)F)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: RUPMZEQONCTYBJ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.88, ALogP 3.19, HBA 9, HBD 1, PSA 140.48, QED 0.34
Compound (SMILES): CCCCCn1cc(-c2ccc(N)cc2)nc1N.Cl
InChIKey: RSXOBXJRLRXLCP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.34, ALogP 2.9, HBA 4, HBD 2, PSA 69.86, QED 0.63
Compound (SMILES): Nc1cc(N2C(=O)c3cccnc3Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: VQVRSCPORIUCDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW-620 cells assessed as reduction in STAT1 phosphorylation at Ser727 residues measured after 8 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.89, ALogP 6.46, HBA 6, HBD 3, PSA 122.47, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O2
InChIKey: KBZNWUYWTVLQMZ-KCYGMNOSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CN1CCc2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccc2C1
InChIKey: LZKASKVJGDNERL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.27, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): Cc1ncc(NC(=O)c2n[nH]c3ccc(-c4cnn(C5CCN(C)CC5)c4)cc23)s1
InChIKey: BZLRPYNIXCSEQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: DYRK1A: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.00016 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.53, ALogP 3.71, HBA 7, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): N#Cc1ccc(Cl)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: NIPFFUIZKMPZRZ-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.76, ALogP 3.59, HBA 5, HBD 2, PSA 105.21, QED 0.64
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)N2CCC(C(=O)Nc3cnccn3)CC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)cc1
InChIKey: IXRVJZQNQJNDCF-PXLJZGITSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 754.33, ALogP 5.71, HBA 7, HBD 4, PSA 154.65, QED 0.13
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIKey: OMDYUBVVUBSINQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 517.49, ALogP 4.61, HBA 7, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(OC(F)F)cc1
InChIKey: XTBGWWQTPDUIBH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.34, ALogP 1.97, HBA 6, HBD 1, PSA 77.63, QED 0.73
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2nnn[nH]2)cc1)c1ccc(F)cc1
InChIKey: RQUHXGSBGPEBHW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.49, ALogP 5.39, HBA 4, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c4[nH]c(C(=O)O)cc34)ccc(F)c2[nH]1
InChIKey: MTIAPCLICCACEO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.3, ALogP 4.07, HBA 3, HBD 5, PSA 118.21, QED 0.37
Compound (SMILES): COc1ccccc1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: MGVFPKGSHNDYCE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 271.75, ALogP 4.42, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CN1CCN(c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)CC1
InChIKey: SCARFQBDEFTXCL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 516.65, ALogP 3.58, HBA 8, HBD 0, PSA 83.8, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-PZGSVQSZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: ILSWQXHGSLGPKO-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1212.46
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: PBDSUCKUKNOMFW-FVGYRXGTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.25, ALogP 0.16, HBA 4, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccoc1
InChIKey: UNVPHVSVVHLLKD-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 557.66, ALogP 4.01, HBA 11, HBD 2, PSA 126.47, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CCOCC2)CC1
InChIKey: URTSWJJCYYAXTE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.4, ALogP 3.38, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=c1n(Cc2nc3nc(F)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F
InChIKey: OAALDXLDQOCVNA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.26, ALogP 4.27, HBA 5, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): C[C@H](NCc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: FYXSJSKGVQRAKU-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 574.17, ALogP 5.29, HBA 6, HBD 2, PSA 75.76, QED 0.21
Compound (SMILES): COc1ccc(-c2c(N)nc3ccccn23)cc1
InChIKey: MNCYUOVVWYBEPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 239.28, ALogP 2.59, HBA 4, HBD 1, PSA 52.55, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4nn[nH]n4)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: KQBUVBWQFHWPMI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.92, ALogP 5.02, HBA 5, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): CCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: DKCFGEFANJOESL-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.27, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(OC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: QDYSDBJMMDKCGG-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.63, ALogP 4.23, HBA 6, HBD 3, PSA 106.12, QED 0.37
Compound (SMILES): O=C(NC[C@H](O)C(F)(F)F)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: DWYVFCXUUIEWOX-IWLVTHKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 653.51, ALogP 5.8, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: QWNJDEZPHWHFKY-PMVMPFDFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 590.74, ALogP 2.71, HBA 7, HBD 4, PSA 163.68, QED 0.25
Compound (SMILES): COc1cccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)c1
InChIKey: PRZURRGRIUGCGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): COc1c(-c2ccccc2)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: BFDZRCPILIJRMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.43, ALogP 3.84, HBA 5, HBD 2, PSA 80.56, QED 0.39
Compound (SMILES): Cn1cccc1C=CC(=O)O
InChIKey: XCNRMRKBMPBEBG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 151.16, ALogP 1.12, HBA 2, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: PYTFXBCBOPJOIW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.54, ALogP 5.04, HBA 7, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccc2ccccc2c1
InChIKey: PDMFNBZPLFJAFS-NTUHNPAUSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.37, ALogP 5.21, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): CCCCCn1nc(C(=O)NCc2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: PQSWTIPUHFHWKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.92, ALogP 4.95, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CN(Cc1c(-c2cc(F)cc(F)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: SIRAZJNLGWZIIK-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.52, ALogP 3.62, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)NC(=O)Cc2cccs2)CC1
InChIKey: OGPQNXBUXVLCOW-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S in human Raji cells assessed as increase in Lip10 accumulation after 24 hrs by SDS-PAGE analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.62, ALogP 0.49, HBA 8, HBD 2, PSA 135.5, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)c1cc(F)cc(F)c1)[C@@H](C)O
InChIKey: VUMPGMHKDSPCGB-KMXCKTRQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1119.16
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2ccccn2)CC1)C1COC1
InChIKey: HQXJMXXQICBXSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 373.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.49, ALogP 2.13, HBA 5, HBD 0, PSA 48.91, QED 0.74
Compound (SMILES): COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: NIAMGVHOFKODAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 567.67, ALogP 5.1, HBA 12, HBD 2, PSA 134.99, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn(C)c3)ccnc2[nH]1
InChIKey: MYVBEOAIEAODMH-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 1.8, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZBTIXANNCYETHA-PCCJHLIXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 3920.3
Compound (SMILES): Cc1ccnc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIKey: WUZULRUPFUNYHE-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.33, ALogP 2.68, HBA 7, HBD 1, PSA 98.73, QED 0.75
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12
InChIKey: RVWHBLSSCKUHRD-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.27, ALogP 4.57, HBA 4, HBD 3, PSA 65.63, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: JWRMZCHFPHKPAS-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.66, ALogP 2.21, HBA 8, HBD 3, PSA 124.1, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCOCC3)s2)c1
InChIKey: VYQFYUJCEGRLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.36, HBA 6, HBD 2, PSA 83.56, QED 0.8
Compound (SMILES): CC(=O)N1CC[C@H](n2c(C)nc3ccc(-c4ccncc4)nc32)C1
InChIKey: ZPRKWWRJZRMULN-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.6, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CC(C)(Nc1ncc(C(=O)NO)cc1F)c1ccccn1
InChIKey: VYUAEMZSZDMXCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using luminescent substrate by HDAC-Glo assay
Measurement: IC50 = 0.601 nM (pChEMBL 9.220000267028809)
Descriptors: MW 290.3, ALogP 2.08, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(C(C)(C)C)cc5)c4)ncnc3c2)cn1
InChIKey: AUDZDWOFAGUFFM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 939.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.6, ALogP 6.72, HBA 6, HBD 3, PSA 96.76, QED 0.25
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5CCC6(CC5)CC(F)(F)C[C@H]6N)c(CO)nc34)ccc2n1
InChIKey: CDAYJIMKXTWFLB-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as conversion of DiFMUP to DiFMU measured for 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.96, ALogP 3.4, HBA 8, HBD 3, PSA 121.77, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2cccc(NC(=O)Oc3ccccc3)c2)cc1
InChIKey: JAVKBWWOCVWJKP-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 332.4, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: OMTIDGMIDKHWTJ-UIVGRZTISA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.56, ALogP 4.25, HBA 7, HBD 1, PSA 94.8, QED 0.35
Compound (SMILES): CC(C)Nc1nccc(-c2c(C3CC3)nn3ccccc23)n1
InChIKey: XPSBHTFYQLTERF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human brain PDE4B catalytic domain using cAMP as substrate incubated for 1 hr by luminescence method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.37, ALogP 3.49, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2Br)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: IBVLNQQMODXRCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 570.51, ALogP 3.6, HBA 4, HBD 1, PSA 62.89, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(Cl)ccc32)cc1
InChIKey: CBBHPGFCZCWFBW-DYGSTNMMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.88, ALogP 4.02, HBA 6, HBD 4, PSA 114.26, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
InChIKey: VHKLFIGPAONMKC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 445.88, ALogP 2.66, HBA 6, HBD 2, PSA 118.28, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1Cl
InChIKey: MBQCPKZENIXIEZ-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.84, ALogP 6.24, HBA 3, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: QIHYGBILEZJTOJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: WFLNSPBNQAGFFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 612.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.18, ALogP 5.07, HBA 9, HBD 4, PSA 130.16, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
InChIKey: FGNNWPMPZZXGBE-WQMHXSCVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 679.78, ALogP 5.43, HBA 8, HBD 4, PSA 157.95, QED 0.09
Compound (SMILES): O=c1cc(OCCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: ZWONZBLCRNGXQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 3.01, HBA 10, HBD 0, PSA 110.09, QED 0.24
Compound (SMILES): Nc1nc(-c2ccc(NCC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: BTVYPZGQTDTPGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.56, ALogP 2.07, HBA 10, HBD 3, PSA 167.47, QED 0.28
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)O
InChIKey: DLLMTYSAWIGHRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.29, ALogP 3.17, HBA 7, HBD 2, PSA 127.96, QED 0.54
Compound (SMILES): CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: CSIWCFMGNWMAJQ-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.5, ALogP 3.23, HBA 5, HBD 2, PSA 91.76, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(F)cc3)c2)c1
InChIKey: WQQYINVMZQOSEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.34, HBA 6, HBD 3, PSA 109, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JHLDGEVEPFCIIL-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1115.33
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)COC4=O)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: ZRTJHHOGSUOHHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.49, ALogP 5.74, HBA 6, HBD 1, PSA 90.65, QED 0.33
Compound (SMILES): Cc1ccc(Cn2cnc3ccccc32)c(C)c1
InChIKey: ZOQJCHQYCMRITA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 106000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CC(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIKey: ZUOKXYSJDNWQAB-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 387.92, ALogP 3.28, HBA 5, HBD 2, PSA 98.13, QED 0.77
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: PDSUGWAIWCZKFS-SRCMZFQMSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 982.31, ALogP 5.81, HBA 13, HBD 5, PSA 206.5, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIKey: QDGFZDSHMCVZQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 730.95, ALogP 7.12, HBA 9, HBD 1, PSA 81.86, QED 0.1
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1OC1CCCC1
InChIKey: LNHRKQJLQQDFCG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 297.31, ALogP 2.76, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): CCc1ccccc1NC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: NLIRQESQQWHUMD-IRXNFWJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 477.51, ALogP -0.2, HBA 9, HBD 6, PSA 157.94, QED 0.29
Compound (SMILES): CN(CCO)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1
InChIKey: BPBRESCIQSAIOU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 1.72, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): c1cnc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2c1
InChIKey: SNNBNDOFWCOULH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 2, PSA 73.49, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1cc2c(cn1)N(C(=O)c1cccc(Cl)c1)CCC2
InChIKey: JVROLNVHOHZDJN-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.36, ALogP 5.47, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)CC1(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: XVZGZFBJLVCZEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 765.98, ALogP 2.95, HBA 10, HBD 5, PSA 219.63, QED 0.16
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(C)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: CHBQIMGZAYZWOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 27.86 nM (pChEMBL 7.550000190734863)
Descriptors: MW 567.64, ALogP 5.87, HBA 7, HBD 1, PSA 108.34, QED 0.18
Compound (SMILES): O[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FMEOFRARSQOEBI-HUUCEWRRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.82, ALogP 2.41, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: NMLSMKNXYWXSKI-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 491.68, ALogP 4.02, HBA 8, HBD 1, PSA 91.57, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: DROPZJHGDMUHCL-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1107.66