lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(C)cc32)C(c2ccccc2Cl)C1
InChIKey: UAROXEWLUCZTHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.93, ALogP 4.94, HBA 6, HBD 0, PSA 77.04, QED 0.41
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3ccncc3)cc12
InChIKey: HSDQEIZVLLDCOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 584.97, ALogP 5.4, HBA 7, HBD 3, PSA 139.96, QED 0.24
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-HLFMIMNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(S(C)(=O)=O)c2C1=O
InChIKey: CQXJORHUFPYPBQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.57, ALogP 3.79, HBA 6, HBD 1, PSA 100.95, QED 0.47
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: KTPYZMQQCMLJLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: CFACIWSXGBHHOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.54, ALogP 5.82, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4c(Cl)c(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: GLORJMDXUUCDSI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.96, ALogP 3.69, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(O)c1ccccc1
InChIKey: NLBYPZJTBOPUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 2.35, HBA 11, HBD 2, PSA 132.6, QED 0.36
Compound (SMILES): CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1
InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) assessed as inhibition of activation function 1 (AF-1) of AR N-terminal transactivation domain (NTD)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.9, ALogP 2.72, HBA 5, HBD 3, PSA 79.15, QED 0.54
Compound (SMILES): Clc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1
InChIKey: VXWICIIRTUXNSE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.03, ALogP 5.94, HBA 7, HBD 2, PSA 99.27, QED 0.3
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(N)cc2O1
InChIKey: NZWMSQXPQAEDAS-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MJPJVSGWICKDQC-ZHACJKMWSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.34, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@@H]5CCCNC5)c(C)n4)n3)cc12
InChIKey: IUVDSOSPAQVLAN-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.53, ALogP 2.09, HBA 10, HBD 3, PSA 123.81, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@H](C)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: NQAADDAAHPVKLT-RMJJICAUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 438.97, ALogP 6.81, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C=C(C)C)c1
InChIKey: HTHLUKBDLHQQTK-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.55, ALogP 6.26, HBA 5, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)NCc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: PZZWSMBEXVYLOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.63, ALogP 4.82, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: JCIIJLGOZRZKPD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length human MEK4 (Carna Biosciences) was measured using the ADP-Glo assay (Promega) with 3 μM recombinant full-length human p38α (MAPK14). The concentration of ATP used for high throughput screening was 3 μM (equal to the ATP KM value for MEK4). For ATP competition studies, the ATP concentration was varied (1, 4, 12, or 45 μM). Standard ADP-Glo assay buffer contained 25 mM Tris-HCl, 5 mM beta-glycerophosphate, 2 mM dithiothreitol (DTT), 0.1 mM Na3VO4, and 10 mM MgCl2 at pH 7.5. Triton X-100 was added at a final concentration of 0.01% (w/v) for the aggregation studies. For MEK family profiling, recombinant active full-length human MEK1, 2, 3, 4, 5, 6, and 7 (Carna Biosciences) were used together with 3 μM recombinant full-length substrates. p38α was used for MEK3, 4, and 6. Jnk1B (MAPK8) was used for MEK4 and 7. Erk2 (MAPK1) was used for MEK1 and 2. Erk5 (MAPK7) was used for MEK5. All reactions included 0.6 μM ATP, a concentration that was at least 2-fold below the empirically determined ATP KM values for all MEKs.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 256.24, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Clc1ccc(COc2nc3ccccc3s2)cc1
InChIKey: ALIOCVRMGLGYPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 275.76, ALogP 4.53, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2cccc(F)c2)c2nonc12
InChIKey: WQHIPBIWEQEXLZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O
InChIKey: MQJKFTSCVWNMCE-KKJNKLJWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 469.49, ALogP 3.28, HBA 7, HBD 4, PSA 134.25, QED 0.46
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: BFZGIVYVXGFKHW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4217 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.51, ALogP 4.42, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(OC)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(OC)c1
InChIKey: RZEXCDLCQDKRJL-YPENCHFCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 610.75, ALogP 5.37, HBA 7, HBD 0, PSA 77.54, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: VMWGPZWLODPZJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.47, ALogP 1.76, HBA 7, HBD 3, PSA 139.54, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: CSLNKRJGRAEFHS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 357.48, ALogP 1.01, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): O=c1ccc2ccc(OCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: SVVUQRWNKUYSMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cn[nH]c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: DKQKTLVTAWREHY-IRXDYDNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.56, ALogP 3.86, HBA 10, HBD 4, PSA 130.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3O)nc2-c2ccc(F)cc2O)cc1
InChIKey: RKEXYVBZKVOOTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.42, ALogP 2.94, HBA 7, HBD 3, PSA 131.33, QED 0.44
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CC(O)C3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XVGUSDREOVKTCI-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.41, ALogP 1.45, HBA 8, HBD 2, PSA 101.1, QED 0.59
Compound (SMILES): Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChIKey: YHWDDYZFKUHHMW-UHFFFAOYSA-N
Target: NmrA-like family domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBL8
Assay: Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)methanone from NMRAL1 in vorinostat-stimulated human Jurkat 2C4 cells infected with latent HIV-1 by pull-down experiment based competitive binding assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.58, ALogP 3.39, HBA 6, HBD 0, PSA 59.19, QED 0.65
Compound (SMILES): CC1(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)COC1
InChIKey: JNLMFIFNLPZEAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.91, ALogP 3.75, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: RMYZEICXBRZXFD-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.53, ALogP 4.38, HBA 10, HBD 3, PSA 135.29, QED 0.31
Compound (SMILES): CN(CCSC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ADNPUCMMSKYFJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 498.61, ALogP 6.16, HBA 3, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1C(F)(F)F
InChIKey: RSRHIMAVYBGQCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.2, ALogP 3.85, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5cnccc5c4)cc3c2)cn1
InChIKey: MJHUAOIGHXDMDP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.42, ALogP 4.44, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): N#Cc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: XDWUCQWQZAOUBU-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.32, ALogP 2.38, HBA 3, HBD 3, PSA 94.02, QED 0.77
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CC(Nc1c(Cl)cnc2c(Cl)cc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: AQRGNGAYLNKGRB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.36, ALogP 6.54, HBA 5, HBD 2, PSA 70.93, QED 0.35
Compound (SMILES): CS(=O)(=O)n1ccc2cc(C(=O)N3CCC[C@H](c4ccnc5ncnn45)C3)ccc21
InChIKey: ZSBXISJADFDHQV-INIZCTEOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.49, ALogP 1.91, HBA 8, HBD 0, PSA 102.46, QED 0.5
Compound (SMILES): Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3Cl)c2F)c2ncnc(N)c2c1
InChIKey: BOXSRLFIMBYIRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 600.46, ALogP 5.42, HBA 8, HBD 3, PSA 144.89, QED 0.24
Compound (SMILES): CCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIKey: LWBVQGQTGHIORB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.47, ALogP 3.88, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZXWDEAQOOQXIND-IRUYWQDXSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.77, ALogP 5.1, HBA 9, HBD 2, PSA 103.6, QED 0.26
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: BSWZRKILJFYIRW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1O
InChIKey: LKHDMMDQFZTVJM-CCVNUDIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 844.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.95, ALogP 4.77, HBA 6, HBD 2, PSA 121.47, QED 0.4
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2)N1
InChIKey: BYVAPGOEUAONCD-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]quisqualate from mGluR1 from rat brain incubated for 60 mins by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.66, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2)c1
InChIKey: GQQRXAPFBYBOBC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.91, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: XKPHBCFXKXEQEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 1.76, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1
InChIKey: VNESSNYPFIJTKU-SPWCGHHHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 428.52, ALogP 2.97, HBA 7, HBD 2, PSA 124, QED 0.75
Compound (SMILES): CCN(CC)CCCC(C)NCc1nn2c(-c3ccccc3)nnc2s1
InChIKey: VKWQTYSHJWGMAZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human GST-tagged CBP BrD (1082 to 1197 residues) expressed in Escherichia coli BL21 (DE3) cells using N-C: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.54, ALogP 3.45, HBA 7, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccccc1
InChIKey: XYVSAJXKFFDOEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 544.61, ALogP 4.83, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CNc1nc(OC2CCCC2)nc2c1ncn2Cc1c(F)cccc1F
InChIKey: AWZRHMXFDZUHLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 40 mins by ADP-Glo Reagent based method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.38, ALogP 3.52, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CN1CCc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2C1=O
InChIKey: UIQNRXMEDLWYLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2F)cc1
InChIKey: YOMXPGVUUFCIEB-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.56, ALogP 5.51, HBA 4, HBD 1, PSA 94.99, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCC3CCCO3)nc(=O)n1CC2
InChIKey: FUMPWCPPOLSIOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 358.39, ALogP 2.04, HBA 7, HBD 0, PSA 71.81, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: GAXHMJKXWZFJHX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 588.69, ALogP 5.69, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CC(=O)NC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: GAOSQRQPFLBJGF-HNNXBMFYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.89, ALogP 1.05, HBA 6, HBD 3, PSA 103.17, QED 0.72
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: CPTPWWMCXPPHMS-WRUYHXIOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 778.99, ALogP 11.19, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(C(=O)c4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: DOWXJKCQWFHDRU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo luminescent cell viability assay (ZR-75-1; breast cancer cells)) EUB0000721a AKT2
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 610.67, ALogP 5.5, HBA 6, HBD 3, PSA 132.95, QED 0.21
Compound (SMILES): CN(CCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: UTOBFMQKFPBJBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 24240 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.5, ALogP 5.04, HBA 6, HBD 2, PSA 83.14, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: VBAFRBQGHLYAAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.53, ALogP 3.71, HBA 7, HBD 2, PSA 79.1, QED 0.62
Compound (SMILES): CCCCOc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BOTDZEGDCZIKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 470.57, ALogP 2.08, HBA 6, HBD 4, PSA 156.69, QED 0.37
Compound (SMILES): CC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: QALWCXJXRVPKFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 511.63, ALogP 5.24, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\NC(=O)c2ccc(S(N)(=O)=O)cc2)c2cc3ccccc3oc2=O)cc1
InChIKey: AUYOZHUNENEDCT-HPNDGRJYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.59, ALogP 2.36, HBA 8, HBD 2, PSA 165.97, QED 0.21
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
InChIKey: KOWBAFDEMIDBCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 447.91, ALogP 4.57, HBA 3, HBD 2, PSA 57.36, QED 0.52
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCC1
InChIKey: LOTVBHGOZRGEJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 245.33, ALogP 1.46, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: JYJRCFANFXWVAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.36, ALogP 1.66, HBA 5, HBD 4, PSA 147.46, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)ccc2Cl)c(O)c1
InChIKey: TTWCENQSSDZJFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2
InChIKey: BVWADVPUSLVRJC-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1ccccc1.Cl
InChIKey: YLJRWIZOOBCRDZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 353.47, ALogP 2.99, HBA 3, HBD 2, PSA 55.81, QED 0.89
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2O1
InChIKey: LFZQBBUJHMMDHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.38, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCLCWCXFRHJMMG-JXSGGZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: TYOVUEVLYPWSPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.51, ALogP 6.96, HBA 6, HBD 2, PSA 89.13, QED 0.25
Compound (SMILES): CCN1CC2(CCN(CCc3c(F)cccc3F)CC2)O[C@H](C)C1=O
InChIKey: YOVPWJVEUHXQCZ-CQSZACIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: GGRNBVPHYHLXDV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.37, ALogP 4.38, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: SQTQEWRATPPDHW-QRFGUKROSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.9, ALogP 0.53, HBA 9, HBD 9, PSA 282.08, QED 0.09
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
InChIKey: SCIUSXXNEKMFGZ-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.66, ALogP 5.03, HBA 8, HBD 2, PSA 100.36, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: XHUUUZFLZAMFHF-FUHCZIKHSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15599
Assay: Binding affinity to NHERF2 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 2137.57
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO
InChIKey: ZVCRDGKVDBJYMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 545.6, ALogP 5.26, HBA 8, HBD 4, PSA 129.98, QED 0.17
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(Br)c2)nc(-c2ccccc2)n1
InChIKey: PDCVFMKDWBUMNT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated multidrug resistance in MDCK2 cells assessed as potentiation of SN-38-induced cytotoxicity by measuring half maximal reversal concentration after 72 hrs by MTT assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.23, ALogP 4.83, HBA 4, HBD 1, PSA 61.6, QED 0.72
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: XZHQNNBEBAWVTF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 > 20700 nM (pChEMBL 4.684000015258789)
Descriptors: MW 574.73, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCC34CNC4)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: NIJCBXDHOVWCKS-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 444.9, ALogP 1.72, HBA 7, HBD 2, PSA 83.67, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BJTGZSFEVXSXIQ-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccc5ccccc5n4)CC3)cc2C1=O
InChIKey: VFDLYPNEKROUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 3.45, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-PDDLMNHVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/CN(C)C)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: ITYQAIVKIUCNTN-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.18, QED 0.54