lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccn1
InChIKey: CCUMIOKJQCVBML-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 2.83, HBA 8, HBD 2, PSA 117.76, QED 0.55
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC2)c(=O)cc1-c1ccccc1
InChIKey: BNISCJPTVMTNFA-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 535.73, ALogP 4.96, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO
InChIKey: SNXTZBPNJSYWKL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.96, ALogP 4.53, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): CC(CCc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IXTAQJYOHXDVAY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 331.42, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C(C)C)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: MIJAEWNPMXUIDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 593.64, ALogP 6.12, HBA 10, HBD 1, PSA 135.05, QED 0.22
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(/C=C/C(=O)NO)c3)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: OPJGEYOLHRADBC-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.6, ALogP 3.67, HBA 7, HBD 5, PSA 166.69, QED 0.11
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIKey: MNYNMCHVIOLYGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 570.7, ALogP 5.46, HBA 9, HBD 2, PSA 110.51, QED 0.21
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: WBJIGSFXIGHYLJ-XYOKQWHBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.43, ALogP 5.67, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cncs2)[nH]c2ccccc12
InChIKey: WQDXSZHVPCELKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](O)C2)CN3)c1F
InChIKey: PUEWEJKMMMXQTR-FVINQWEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 404.87, ALogP 3.03, HBA 5, HBD 3, PSA 91.48, QED 0.67
Compound (SMILES): CNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIKey: FXYAFKZPUXSIIR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.29, ALogP 2.98, HBA 4, HBD 2, PSA 65.95, QED 0.72
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: USTBPCWKZJLWHI-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 33.29 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.45, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.69
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-IFVGDZTKSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: RWAXPZCUFIKMTQ-FUVBFXSKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 40330 nM (pChEMBL 4.389999866485596)
Descriptors: MW 357.36, ALogP 1.93, HBA 5, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): Cc1nc(N2C[C@](CO)(Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: BVQHFOQYLXZHKL-DCFHFQCYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.56, ALogP 4.09, HBA 5, HBD 3, PSA 85.27, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(F)c6)CC5)cc4)CC3)c2c1
InChIKey: OYZOYMPAEFAHEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 11339 nM (pChEMBL 4.949999809265137)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): C=C1CCC(C)(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4F)cc3=O)CC2)CC1
InChIKey: WJIQDUCSNGZIMY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.53, ALogP 3.54, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCN[C@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GWXIWAAZEKCXMJ-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.53, ALogP 2.4, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1
InChIKey: OJUWWGHSEBTYGS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.36, ALogP 2.47, HBA 7, HBD 1, PSA 104.45, QED 0.71
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: RORVYWLXKBFQKG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KRMDQIOMACWOQZ-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(CO)C3)ccn2)c1
InChIKey: TXFBLINGNRXVKH-TZHYSIJRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.53, ALogP 2.26, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
InChIKey: GSCBTVAYMDWDTL-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.45, ALogP 4.25, HBA 7, HBD 0, PSA 60.48, QED 0.45
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(F)ccc2n1
InChIKey: JVYCSKVJBUWZJA-SECBINFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.35, ALogP 4.85, HBA 4, HBD 2, PSA 63.83, QED 0.52
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: PMBXKIWJJWYXHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.65, ALogP 5.22, HBA 4, HBD 1, PSA 75.59, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(Cl)c3o2)N1
InChIKey: RIGRKXWRTJJICV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): COc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: URMVOKDLKXGQJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 411.46, ALogP 2.95, HBA 7, HBD 1, PSA 95.58, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C)C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UWROBACMIRCHNR-KXRJWDNWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1504.8
Compound (SMILES): c1ccc([C@H]2CN(c3cc(O[C@H]4C[C@@H](n5cccn5)C4)ncn3)CCO2)cc1
InChIKey: JXGFJBHPOCYADP-CEXWTWQISA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of ELOVL6 in HEK293 cells by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: OWZKUWWXZBPLCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.51, ALogP 4.69, HBA 4, HBD 1, PSA 68.17, QED 0.55
Compound (SMILES): CCOc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: CXJANTOMLUUBBK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.33, ALogP 1.97, HBA 6, HBD 1, PSA 72.28, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: KHHJNWWJDYSSRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 256.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 226.21, ALogP -0.53, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIKey: GDJNDCTYZJDIFO-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cc1c(Br)cc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
InChIKey: KLYXBLDJCZSBIR-HPEYOZPNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human His-tagged AURA expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 699.51, ALogP 5.57, HBA 6, HBD 4, PSA 137.98, QED 0.16
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1
InChIKey: ZCSNVIKBMFGCLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as phosphate release using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 634.1, ALogP 0.71, HBA 10, HBD 10, PSA 333.8, QED 0.15
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6scnc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: KVNJEGUBZLNFRH-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.59, ALogP 3.44, HBA 6, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)cnc3NC)cc2n1
InChIKey: LZWLEZITFFOZGZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.93, ALogP 4.26, HBA 9, HBD 3, PSA 115.8, QED 0.34
Compound (SMILES): CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: SZQYBGGKUBNKSZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 505.55, ALogP 3.18, HBA 9, HBD 3, PSA 119.64, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: KQNVVAOOORLQLA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 691.88, ALogP 5.46, HBA 10, HBD 4, PSA 126.81, QED 0.14
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1
InChIKey: VGHJSJMMOWNIOA-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: WPHJGSMNRMHHKG-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.94, ALogP 4.13, HBA 5, HBD 1, PSA 75.44, QED 0.56
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ONFDWLQROYYDPM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 4.17, HBA 9, HBD 2, PSA 112.36, QED 0.37
Compound (SMILES): CC1(C)CN(C(=O)CCc2ccccc2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: DWEMKWIPZIEFCS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 463.55, ALogP 3.67, HBA 5, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: QGDWDHOQOMHQSO-NFBKMPQASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 50260 nM (pChEMBL 4.300000190734863)
Descriptors: MW 588.03, ALogP 5.5, HBA 5, HBD 4, PSA 112.22, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MSTFIXVIFCWJSW-SMJDGYGBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3657.69
Compound (SMILES): Cn1c(NCc2ccccc2F)c(C#N)c2c(N)ncnc21
InChIKey: BJAJDULYKUREBF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.31, ALogP 2.17, HBA 6, HBD 2, PSA 92.55, QED 0.77
Compound (SMILES): CCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: NWJSAJQGUZTVMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.53, ALogP 3.42, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: BYUFXFGEEHUSRS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.39, ALogP 3.87, HBA 6, HBD 1, PSA 108.21, QED 0.72
Compound (SMILES): Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)c(C)c1
InChIKey: JIEHUOGAQYQUNS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.33, ALogP 2.19, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: LSVAGRSGVQDPQQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: ARCWTHGUJWBEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 561.65, ALogP 4.4, HBA 10, HBD 2, PSA 157.29, QED 0.16
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(CO)cc(CO)c2)n1
InChIKey: CGXBJJMZGIPHJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 2.35, HBA 8, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: ONYHKYPUKBSXMH-IBUACTADSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 776.54, ALogP 1.89, HBA 21, HBD 3, PSA 284.52, QED 0.15
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)CC43)c2)cn1
InChIKey: IPUJINDWAGRAHN-NKDCDXMNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 473.51, ALogP 2.7, HBA 8, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCCCCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PZFYCJRXTNXQBS-BBACVFHCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 744.94, ALogP 3.3, HBA 9, HBD 4, PSA 190.64, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3o2)cc1
InChIKey: SYPKKUUHHMPTPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 381.43, ALogP 3.02, HBA 5, HBD 3, PSA 92.6, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIKey: SJSZPSCSTHCRHG-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 650.64, ALogP 1.69, HBA 14, HBD 4, PSA 170.03, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: NJAVDBDBSBBDKS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.62, ALogP 6.13, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc[nH]n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: GPZIVZOMXUPDAH-CXEBNRJLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.5, ALogP 2.67, HBA 10, HBD 4, PSA 149.02, QED 0.28
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3OC)nc12
InChIKey: OLMFKUNTVITHEA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 3267 nM (pChEMBL 5.489999771118164)
Descriptors: MW 337.43, ALogP 3.42, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cn[nH]c1
InChIKey: FQEJOSANSSCJTB-RMTHQLOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2C2CC2)cc1
InChIKey: PUFFLYGGNSKHRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 3.19, HBA 8, HBD 3, PSA 122.47, QED 0.41
Compound (SMILES): COc1ccc2c(c1)Sc1cccnc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: RQKYMLYIAHXESR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.41, ALogP 3.78, HBA 5, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1
InChIKey: QMQJFRBEIOAQNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC(Sc1nncn1C)c1cc(N)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: DVYNXBCWWDPRSG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.45, ALogP 3.82, HBA 7, HBD 1, PSA 89.93, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)NC(=O)c2ccccc2)C(=O)N1
InChIKey: CQSVVCGAAJLSRP-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 595.68, ALogP 1.16, HBA 8, HBD 3, PSA 154.22, QED 0.45
Compound (SMILES): CC(C)(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: QMYJFAKBJFCKDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.93, ALogP 3.9, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: GONARWIQHPKBIV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 630.75, ALogP 3.38, HBA 9, HBD 2, PSA 135.22, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: HQHLUAYJYWIIGD-RDUUJDEOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3740.19
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ILPXBLLFWSQTCF-LZYBPNLTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 598.55, ALogP 5.64, HBA 7, HBD 2, PSA 96.33, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
InChIKey: XAXBNJJTIITAMV-HSSPRWGWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 293.34, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4c(-c5ccccc5)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: HXIPPFSKVMDYTR-GQLUPZQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.6, ALogP 5.49, HBA 5, HBD 1, PSA 63.79, QED 0.29
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)OC(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: UGMNVCIBNWXGKF-CLRGXQBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 894.63, ALogP 3.41, HBA 26, HBD 2, PSA 318.28, QED 0.13
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: GDORGFVYOGNYSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 531.58, ALogP 3.34, HBA 11, HBD 4, PSA 178.49, QED 0.11
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: LBTXEAWETVRHIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: ISMPQYNARQTPQQ-ULMSCDGUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.45, ALogP 3.78, HBA 6, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIKey: KQLAFYWGFSATOQ-BGWNEDDSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.53, ALogP 3.28, HBA 4, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cc[nH]n5)nc43)CC2)c1
InChIKey: UJDXSVSURFGMCK-OTVXOJSOSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 3.18, HBA 8, HBD 3, PSA 136.63, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: QQUIELKEKZKGMG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.53, ALogP 2.54, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: BNIKKZZSGZRBEX-ANJVHQHFSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): COCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIKey: USXARGYHIWJRJZ-XMMPIXPASA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.66, ALogP 3.29, HBA 11, HBD 2, PSA 127.91, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cn(C[C@@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KNFHVKLLEQLHDP-NYFMKLKXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.76, ALogP 4.18, HBA 6, HBD 2, PSA 103.08, QED 0.48
Compound (SMILES): Cn1c(-c2cccc(F)c2F)c(C#N)c2c(N)ncnc21
InChIKey: BGLHMMMVKDNVCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.26, ALogP 2.37, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)co1
InChIKey: VDXFKYHWRXWVOF-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity to BACE2 (unknown origin)
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 393.38, ALogP 2.08, HBA 8, HBD 2, PSA 135.12, QED 0.7
Compound (SMILES): CC(CC(F)F)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CDFDTEINBWVJDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.63, ALogP 4.03, HBA 5, HBD 1, PSA 82.85, QED 0.59
Compound (SMILES): CN(C)CCC(C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: NCNQTLANEBMAPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27