lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2C(=O)O)nc2ccsc12
InChIKey: BSWNDEYADIPZAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 592.7, ALogP 4.01, HBA 10, HBD 3, PSA 171.53, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1
InChIKey: FLTYKXCCCAPRLV-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.56, ALogP 4.17, HBA 7, HBD 0, PSA 68.42, QED 0.54
Compound (SMILES): C[C@@H](NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: STUTWXRFWQRASH-CLAHSXSESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.39, ALogP 3.67, HBA 4, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(O)cc3)CC2)nc2ccsc12
InChIKey: BPJIALFVYJUWEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 20100 nM (pChEMBL 4.697000026702881)
Descriptors: MW 499.64, ALogP 6.19, HBA 8, HBD 3, PSA 103.09, QED 0.28
Compound (SMILES): COc1ccccc1-n1nc2c(N)nc(-c3ccccc3)cn2c1=O
InChIKey: YISRNQZWXGMCBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2CCCl)cc1
InChIKey: MYZICIOFVNMBGU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 342.87, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(c1csc(-c2ccccc2Cl)n1)N1CCOCC1
InChIKey: BLMQCZWYDUHWRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.79, ALogP 2.94, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): Cc1cc(OCc2ccccc2SC(F)(F)F)ccc1CCC(=O)O
InChIKey: YGUAMWNBQGXDCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIKey: ISZVIYGCASWHFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 303.72, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIKey: DMOQMBXMCNQCAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.38, ALogP 3.14, HBA 6, HBD 1, PSA 85.75, QED 0.71
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1
InChIKey: GJTGLTLYZVNCQU-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.34, ALogP 4.2, HBA 6, HBD 3, PSA 73.83, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-KGLIPLIRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of GSK2833930A from human BRD9 incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KNKGXDUKUWVGRE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.29, ALogP 2.38, HBA 4, HBD 2, PSA 70, QED 0.9
Compound (SMILES): CNCc1cc(C#N)cc(CCc2ccc3c(C)cc(N)nc3c2)c1.Cl.Cl
InChIKey: DODHQYYAUVVCHB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 74.73, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: WVVLINPPZXEPNK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.34, ALogP 3.2, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: USTXXAKVNIABFI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.7, ALogP 4.18, HBA 9, HBD 1, PSA 101, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc[nH]1
InChIKey: LCYMZLZXIPGGPA-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: DIVGFMHEBBBJGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kinase activity of a compound of Formula (III). Serial dilutions of test compounds were incubated with either human recombinant FGFR1 (0.5 nM), FGFR2 (0.1 nM, FGFR3 (0.9 nM), or FGFR4 (2 nM), ATP (FGFR1: 100 μM; FGFR2: 75 μM; FGFR3: 120 μM; FGFR4: 250 μM) and a phosphoacceptor peptide substrate FAM-KKKKEEIYFFF-CONH2 (1 μM) at room temperature for 3 h. The reaction was then terminated with EDTA, final concentration 20 mM and the phosphorylated reaction product was quantified on a Caliper LabChip 3000. Percent inhibition was calculated for each compound dilution and the concentration that produced 50% inhibition was calculated.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 562.45, ALogP 4.02, HBA 9, HBD 1, PSA 107.81, QED 0.39
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the IDO1 inhibitory compounds provided herein at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the IDO1 inhibitory compounds provided herein. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): NC(=O)c1sc(Oc2ccccn2)c2c1CCc1cnsc1-2
InChIKey: VVABWBULVNCYQT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-CLJLJLNGSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-DFBJGRDBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): CC(c1ccccc1)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: YSPRKABKBRUYOT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.16, HBA 4, HBD 1, PSA 61.34, QED 0.74
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): OCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: FOBRPXRJBHDKKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 398.44, ALogP 4.96, HBA 3, HBD 3, PSA 77.59, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(F)c(NCc2ccccc2)c1
InChIKey: PLLUTBVOQHGCEM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.27, ALogP 2.56, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: KIBDZBXFNYGLIL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.39, ALogP 3.72, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: JHCGWQGKIHGVDU-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 expression incubated for 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.63, ALogP 3.64, HBA 9, HBD 1, PSA 106.81, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2cccc3ccccc23)OCc2cc(C#N)ccc21
InChIKey: AAWULYVNLMFIDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccc(C(F)(F)F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HEFNTFYNXDZMMG-PMDSDZCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 497.51, ALogP 4.24, HBA 5, HBD 2, PSA 70, QED 0.62
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O
InChIKey: IUEIQDIJUPIDTQ-VIFPVBQESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 315.33, ALogP 1, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: QRNARETZUBLMFL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: STRDHBVHNPBKSI-TUWKVOSSSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using Suc(OMe)-AAPV-MCA as substrate after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1488.8
Compound (SMILES): CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: UCWKWRGXGSXQND-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.43, ALogP 1.81, HBA 4, HBD 1, PSA 61.34, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: LSYQZQURNCICEV-DEJRTDMUSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1931.44
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: APXKNAXMBOAREU-PUHDZGQXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 505.68, ALogP 2.56, HBA 8, HBD 5, PSA 111.41, QED 0.3
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): CCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: PKEKOGWSIXFEBA-AWEZNQCLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 299.39, ALogP 2.74, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: IJGDTUJEUFQZLH-VNPODFCCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 950.11, ALogP -3.57, HBA 14, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): O=C(O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BFKIYQUSVKQSKK-CQSZACIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 2.32, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1Cl
InChIKey: RJLGXERJPZJYMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1O
InChIKey: FRGSETCIKWHTRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2cccnc12
InChIKey: YRCMSWAPYVIAQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.51, ALogP 3.57, HBA 7, HBD 1, PSA 66.13, QED 0.46
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: GFNCAYZZTKVWKQ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.54, ALogP 5.97, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PZMMTZOZIZQHCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kinase activity of a compound of Formula (III). Serial dilutions of test compounds were incubated with either human recombinant FGFR1 (0.5 nM), FGFR2 (0.1 nM, FGFR3 (0.9 nM), or FGFR4 (2 nM), ATP (FGFR1: 100 μM; FGFR2: 75 μM; FGFR3: 120 μM; FGFR4: 250 μM) and a phosphoacceptor peptide substrate FAM-KKKKEEIYFFF-CONH2 (1 μM) at room temperature for 3 h. The reaction was then terminated with EDTA, final concentration 20 mM and the phosphorylated reaction product was quantified on a Caliper LabChip 3000. Percent inhibition was calculated for each compound dilution and the concentration that produced 50% inhibition was calculated.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 547.44, ALogP 3.15, HBA 9, HBD 1, PSA 101.82, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCOCC2)cc1F
InChIKey: FWAKXWHXMNSHGM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.88, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): CCn1nc(-c2cccc3cnccc23)cc1-c1cccnn1
InChIKey: WQDHEOZBLQKJQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: MEEYWCJDHLVKAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.43, ALogP 3.9, HBA 5, HBD 1, PSA 98.93, QED 0.54
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: BJEZNOLUMLFYHR-DEOGAWDZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fluorescence assay
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 529.59, ALogP 4.7, HBA 6, HBD 2, PSA 127.64, QED 0.19
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(Cl)c1
InChIKey: YYASZIWLXAUYKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.67, ALogP 2.92, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](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](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O
InChIKey: RGBQFTSMWSUNRP-NLCBULRISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2468.96
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)c(F)c2)c1
InChIKey: PKBVAYHRANDWGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from recombinant human delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 429.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.5, ALogP 5.81, HBA 3, HBD 1, PSA 55.56, QED 0.53
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: ZMLFYGLJUZASJU-LHEWISCISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.82, ALogP 7.19, HBA 6, HBD 2, PSA 99.82, QED 0.06
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(C)(C)C)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: JMXDMSLVSVOQSK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.57, ALogP 3.34, HBA 6, HBD 1, PSA 87.12, QED 0.61
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cnccn3)cc2)sc1S(N)(=O)=O
InChIKey: YQWHFXCPAHGMKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.49, ALogP 1.76, HBA 7, HBD 1, PSA 119.14, QED 0.69
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(Cl)cc4)cc23)CC[C@]1(C)N
InChIKey: NJNZVVQYKKIDLH-GCJKJVERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@@H](CSC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: KJOYALCSLRIGMD-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.62, ALogP 5.11, HBA 5, HBD 0, PSA 58.97, QED 0.41
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: BEOILPOZRLMAQX-HSZRJFAPSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 562.55, ALogP 1.18, HBA 8, HBD 2, PSA 139.8, QED 0.33
Compound (SMILES): O=C1CCc2cc3cc(c2N1Cc1ccncc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: UXCKQZCMUNKJGW-SFGZBRNMSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.07, ALogP 3.91, HBA 10, HBD 2, PSA 117.35, QED 0.34
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(F)cc1
InChIKey: UQVAOHINBTXNOE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.33, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GYVCTSITWIYTAL-OZIHTAMMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3393.68
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cc[nH]n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: HZUCSTVIHPFOIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: CDHZAJGZCBJOTB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 302.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: XJPXAOVFVWBQMW-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.47, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIKey: WGWCRXQUBYJTRA-ZIADKAODSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCCc1ccccc1
InChIKey: LGDUUKCYIHDYQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.63, ALogP 6.83, HBA 4, HBD 1, PSA 100.48, QED 0.18
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCN(C)CC4)cc3)c12
InChIKey: YXTRBKGEWJUVNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4164 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.54, ALogP 4.33, HBA 5, HBD 3, PSA 89.18, QED 0.44
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BERMHZFZNMJNHJ-BHVANESWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 649.79, ALogP 7.08, HBA 5, HBD 1, PSA 88.07, QED 0.09
Compound (SMILES): COc1ccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIKey: RVRJDAQWYOVJTR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.45, ALogP 2.31, HBA 6, HBD 2, PSA 104.11, QED 0.48
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): COc1cc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: JOCQYAWUXFAKQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 621.62, ALogP 3.55, HBA 12, HBD 1, PSA 171.41, QED 0.13
Compound (SMILES): O=C(NCc1ccccn1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccn5)cnc34)cccc2c1
InChIKey: ZGBWITBAJFSYHV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN(C)C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: BJGCIBRJEUAAFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 289.36, ALogP 1.74, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(F)c(F)c2)oc2c1ccc1ccccc12
InChIKey: GDJVNCKAHVJNHJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK phosphorylation at T686 residue in human CAL51 cells after 1 hr by Western blot analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): FC1(F)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: KVZDMWMWTDNKDM-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.66, ALogP 5.42, HBA 4, HBD 2, PSA 40.19, QED 0.47
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Modulation of recombinant human GABA alpha2beta3gamma2 receptor expressed in HEK293 cells assessed as change in GABA-induced current at -80 mV holding potential preincubated for 3 mins followed by co-administration of GABA by electrophysiology method
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): Cc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CDVRWNCFJKEAKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-QZTJIDSGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(Cl)ccc13)C2=O
InChIKey: QIOKOIIOOCXZFW-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant human N-terminal His-tagged PIM1 (1 to 313 end residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 424.89, ALogP 3.25, HBA 6, HBD 2, PSA 79.48, QED 0.49
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C)cc43)nn2[C@H]2CCOC2)C1
InChIKey: LNXHPKSRUBGMFK-NRFANRHFSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.58, ALogP 3.54, HBA 7, HBD 0, PSA 68.42, QED 0.6
Compound (SMILES): CNC(=O)c1sc(SC)c2c1CCc1cnsc1-2
InChIKey: BAXXRIGYAIVSDC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.44, ALogP 3.05, HBA 5, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(c1cc3c(cc1C)n(C)c(=O)n3C)C2=O
InChIKey: NMRMIPFJPBQHHY-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.49, ALogP 3.96, HBA 6, HBD 1, PSA 76.34, QED 0.5
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C(C)=O)C3)cc1Cl
InChIKey: YLBRHUHHQIYMSH-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human recombinant PDE6C using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.9, ALogP 4.29, HBA 5, HBD 1, PSA 78.25, QED 0.68
Compound (SMILES): C[C@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: AESVFUOYHRLWNC-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.64, ALogP 6.75, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): O=C(O)c1cccc(S[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: KDHLRVXJVOIODG-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76