lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated type-2 collagen cleavage assessed as increase in intact collagen after 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-N6-(5-(bis(4-chlorophenyl)methyl)thiazol-2-yl)-N2-(6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)hexanoyl)-L-lysine from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 537.61, ALogP 4.59, HBA 8, HBD 3, PSA 134.49, QED 0.27
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HOTGVXAUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human KB-C2 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 1886.37 +/- 243.05 nM)
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDK4 (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2840.72 nM (pChEMBL 5.550000190734863)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 8 alpha2/beta1/gamma2 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: CHO-based cAMP assay (mouse)
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant human full length GST-tagged GRK6 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human LNCaP cells assessed as decrease in AKT1 phosphorylation at Ser473 after 2 hrs
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using Boc-Lys(trifluoroacetyl)-AMC as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human CDK6 expressed in fall armyworm sf21 cells using Histone H1 as substrate in presence of [gamma-32]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at recombinant human D4 receptor expressed in CHOK1 cells assessed as induction of beta arrestin2 recruitment measured after 30 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: EC50 = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant human full length GST-tagged GRK6 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activity test (The antagonism activity of test compounds on 5-HT2A receptor expressing human recombinant 5-HT2A receptor in CHO-K1 cells) was performed using FLIPR Calcium 5 Assay Kit (Product of Molecular Devices USA Inc.) according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM and risperidone was used as a positive control. Test method is as follows: On the first day the seed cells are placed in T-175 flask containing 25 ml growth medium (F-12 nutrient mixture+10% FBS+1% penicillin/streptomycin+1.2% 50 mg/ml Geneticin) at a density of 14 million per bottle, cells were cultured under 37° C./5% CO2/humidified conditions for 24 hours; On the next day the seed cells were inoculated to the 384-well cell culture plate (each well containing 20,000 cells), the growth medium was replaced by 50 μL detecting medium (F-12 nutrient mixture+1.5% activated carbon-treated FBS), the cells were cultured under 37° C./5% CO2/humidified conditions for 16 hours; On the third day the medium was removed, each well of the cells plates were added with 24 μL freshly prepared loading dye solution (formulated according to the instructions), the plates were placed in an incubator and incubated under 37° C./5% CO2/humidified conditions for 120 minutes; transfer 6 μL test compound solution to the assay plate and gently shaking for one minute, incubated under 37° C./5% CO2/humidified conditions for 30 minutes; each well of the assay plate was added with 10 μL freshly prepared α-methyl-5-hydroxytryptamine solution (1.2 M, the final concentration of α-methyl-5-hydroxytryptamine is 300 nM), data were detected and analyzed by FLIPR (Product of US Molecular Devices Corporation). Inhibition rate of the compounds at different concentrations was calculated, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at recombinant human mGlu1 receptor expressed in hamster AV12 cells co-expressing rat EAAT1/Galpha15 assessed as induction of increase in Ca2+ flux after 2.5 mins by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human FXA using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-Elmer) platform, with the human IRAK4 FL (Full Length) construct to characterize IRAK4 inhibitor and control compounds at 0.6 mM ATP (KM). The final amount of enzyme in the assay is 0.1 nM IRAK4 FL, final concentration of substrate is 50 nM, and final concentration of DMSO is 2.5%.The test compound was solubilized in DMSO to a stock concentration of 30 mM. The dose response plates were prepared with a 4 mM primary compound concentration, and then diluted in DMSO in a four-fold series for a total of 11 data points. Compounds were prepared as a 40-fold multiple of the final in-assay concentration.To begin the assay, 19 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 0.21 nM Full-length phosphorylated recombinant human IRAK4 (GenBank ID AF445802) were aliquoted into Ultra-Clear Polypropylene, 384-well, U-Bottom Plates (Corning Life Sciences). 1 μL of test compound from the dose-response plate was added to the reaction mixture and incubated for 20 minutes at room temperature. Then 20 μL of 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, and 100 nM ERM-biotinylated peptide (AGAGRDKYKTLRQIR) was added to start the reaction. The reaction was incubated for 60 minutes at room temperature and stopped by the addition of 20 μL 0.3M EDTA.50 μL of the reaction mixture was transferred to a streptavidin coated detection plate (DELFIA streptavidin coated plates, 384-well, white plates, Perkin-Elmer Life Sciences) and incubated for 30 minutes at room temperature. The plates were washed 4× with 75 μL per well of PBS containing 0.05% Tween-20. Plates were then incubated with 50 μL per well of antibody cocktail of Anti-pERM antibody at 0.125 μg/mL (Cell Signaling Technology), plus Anti-Rabbit IgG EuN1 at 0.25 ug/ml (Perkin-Elmer Life Sciences) in a solution of 10 mM MOPS pH=7.5, 150 mM NaCl, 0.05% Tween-20, 0.02% NaN3, 1% BSA, 0.1% Gelatin for 45 minutes. The plates were washed 4× with 50 μL per well of PBS containing 0.05% Tween-20. Then 50 μL per well of DELFIA Enhancement Solution (Perkin-Elmer Life Sciences) were added to the plate and then read on an EnVision Model 2103 using a 340 nm excitation wavelength and a 665 nm emission wavelength for detection.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: IRTLXYIOFBGNOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition of recombinant human AKR1B10 in presence of geraniol as substrate by Lineweaver-Burk plot method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 expressed in baculovirus expression system using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human N-terminal His6-tagged SUMO-fused PDK2 expressed in Escherichia coli BL-21 cells preincubated for 15 mins followed by addition of [gamma33-ATP] and measured after 90 secs by Scintillation counting method
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-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 inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMP-activated protein kinase alpha-2/beta-1/gamma-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 9 alpha2/beta1/gamma3 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G protein-coupled receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WU09
Assay: CHO-based cAMP assay (rat)
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTQ7
Assay: Inhibition of recombinant human full length GST-tagged GRK7 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-415 cells assessed as decrease in AKT1 phosphorylation at Ser473 after 2 hrs
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta expressed in fall armyworm sf21 cells using Phospho-glycogen synthase peptide-2 as substrate in presence of [gamma-32]-ATP
Measurement: IC50 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method relative to control
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTQ7
Assay: Inhibition of recombinant human full length GST-tagged GRK7 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at recombinant human mGlu1 receptor expressed in hamster AV12 cells co-expressing rat EAAT1/Galpha15 assessed as inhibition of glutamate induced increase in Ca2+ flux after 2.5 mins by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Boc-RVRR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 > 1275 nM (pChEMBL 5.894000053405762)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Collagen alpha-1(II) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02458
Assay: Inhibition of Collagen-II-alpha 1 (unknown origin) incubated for 22 hrs by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 10 alpha2/beta2/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G protein-coupled receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WU09
Assay: cAMP increase in rat primary cultured striatal neurons
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human ZR-75-1 cells assessed as decrease in AKT1 phosphorylation at Ser473 after 2 hrs
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full-length human HDAC10 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 < 0.39 nM (pChEMBL 9.409000396728516)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from recombinant human 5HT1A receptor transiently expressed in CHO cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at recombinant human mGlu2 receptor expressed in hamster AV12 cells co-expressing rat EAAT1/Galpha15 assessed as induction of increase in Ca2+ flux after 2.5 mins by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMP-activated protein kinase alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGJ0
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 11 alpha2/beta2/gamma2 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Affinity Phenotypic Cellular interaction (Alphascreen (cAMP increase in human GPR52 expressed CHO cell line)) EUB0000317b GPR52
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-CT from recombinant human 5HT1B receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at recombinant human mGlu3 receptor expressed in hamster AV12 cells co-expressing rat EAAT1/Galpha15 assessed as induction of increase in Ca2+ flux after 2.5 mins by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXA (unknown origin)
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Mus musculus
UniProt: P06151
Assay: Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 12 alpha2/beta2/gamma3 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Affinity On-target Cellular interaction (Cell-based cAMP assay) EUB0000317b GPR52
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at recombinant human mGlu4 receptor expressed in hamster AV12 cells co-expressing rat EAAT1/Galpha15 assessed as induction of increase in Ca2+ flux after 2.5 mins by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 = 11757 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38