lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(CCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: HSCPXDPGPWYINM-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 528.57, ALogP -1.14, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(C)(C)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: HSCYTJFBHDPMPT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 520.61, ALogP 4.34, HBA 7, HBD 2, PSA 125.48, QED 0.39
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
InChIKey: MLUCCAMJMIYYED-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of APMA-activated recombinant human MMP-7 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): Cc1ccccc1CCS(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: PRGDJFRHNCCTOD-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 G190A 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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: SXWUXXWVCWEUTA-LBPRGKRZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.39, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: QVXIQXSLFQYPHA-GQCTYLIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.14, ALogP 4.28, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RONMOMUOZGIDET-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using FITC-KGGEEEEYFELVKK as substrate by caliper microfluidic mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 342.45, ALogP 2.32, HBA 4, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: JNGNNZPGWQOPGA-SNVBAGLBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: NNSVOPTWCBGCJU-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 184.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PUIXMSRTTHLNKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 561.47, ALogP 3.54, HBA 9, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RIQACLQMPHPJFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.62, ALogP 3.17, HBA 9, HBD 1, PSA 123.88, QED 0.43
Compound (SMILES): Nc1nc(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KRTWVDXLRBRAQC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2[nH]1
InChIKey: KHNMKPXPIOAOHB-WPWMEQJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.54, ALogP 2.67, HBA 9, HBD 3, PSA 118.69, QED 0.15
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChIKey: WANIDIGFXJFFEL-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 586.57, ALogP 4.06, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SFGAMHAXMGIWOF-IQBDGJDESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1529.8
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: QUFMZNYDEPSZLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.8, ALogP 4.37, HBA 10, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: JLPBXDBUHXLBON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated for 2 to 90 mins followed by 6-fold dilution
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 517.61, ALogP 5.32, HBA 7, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NCc1ccnc(Cl)c1
InChIKey: GGHCWJWUOSNCSK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells spiked into human whole blood assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 followed by substrate addition measured every 90 secs for 45 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 142.59, ALogP 1.19, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIKey: RVCKMZIQUFKZFD-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-tagged ERBB4 cytoplasmic domain (708 to 993 residues) expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 489.97, ALogP 4.05, HBA 8, HBD 1, PSA 112.05, QED 0.41
Compound (SMILES): CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: AXMKQFHQYPQAND-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from recombinant human glycine receptor alpha 1 expressed in HEK293 cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.5, ALogP 2.49, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: TXEBNKKOLVBTFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.39, ALogP 6.8, HBA 6, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): COc1ccc(C2=NN3C(=O)COc4ccc(Cl)cc4C3C2)cc1
InChIKey: UOLFZWUKZUMUNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.78, ALogP 3.42, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN3C(=O)COc4ccc(Cl)cc4C3C2)cc1
InChIKey: SIDGWCLEXMLXDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 3904 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.78, ALogP 3.72, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C1COc2ccc(Cl)cc2C2CC(c3ccccc3)=NN12
InChIKey: IKXJWJVVQPRFLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.76, ALogP 3.41, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): O=C1COc2ccc(Cl)cc2C2CC(c3ccc(Cl)cc3)=NN12
InChIKey: KQGXAHDELMVZPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 4712 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.2, ALogP 4.06, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C1COc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN12
InChIKey: CAXBGPNZARHFEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 4654 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.75, ALogP 3.55, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C1COc2ccc(Cl)cc2C2CC(c3ccccc3F)=NN12
InChIKey: QTWYCSDPBHPWOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.75, ALogP 3.55, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): COc1ccc(C2=NN3C(=O)COc4c(Br)cc(Br)cc4C3C2)cc1
InChIKey: KOXHWAVHYZWGQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.13, ALogP 4.29, HBA 4, HBD 0, PSA 51.13, QED 0.66
Compound (SMILES): Cc1ccc(C2=NN3C(=O)C(C)Oc4ccccc4C3C2)cc1
InChIKey: TZOMNRXIHWMPPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 45240 nM (pChEMBL 4.340000152587891)
Descriptors: MW 306.37, ALogP 3.45, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CC1Oc2ccccc2C2CC(c3ccccc3)=NN2C1=O
InChIKey: UCQPCBCYQWGMLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 292.34, ALogP 3.15, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CC1Oc2ccccc2C2CC(c3ccc(Cl)cc3)=NN2C1=O
InChIKey: NYYBLRBTEDPENR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.78, ALogP 3.8, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC1Oc2ccccc2C2CC(c3ccccc3Cl)=NN2C1=O
InChIKey: WMNWUDGVCSLKCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.78, ALogP 3.8, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC1Oc2ccccc2C2CC(c3ccc(F)cc3)=NN2C1=O
InChIKey: PPZJQCSMGRZKOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.33, ALogP 3.28, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ZVJNWONHYXBMJL-IBGZPJMESA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A secreted phospholipase A2 by fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.55, ALogP 4.87, HBA 3, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): COc1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: RRZBJTKIOFNONP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 238.29, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: DZLOMEIRRMNCDX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 34330 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.32, ALogP 3.36, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: IRYLECRSQKKGHV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.67, ALogP 3.47, HBA 10, HBD 2, PSA 116.24, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: OFKOPAIVPULNOK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.64, ALogP 3.08, HBA 10, HBD 2, PSA 116.24, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: MRYCNTHLPRENBA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.67, ALogP 3.83, HBA 10, HBD 3, PSA 125.03, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XKAUHJUBYCZSGD-SFHVURJKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.64, ALogP 3.44, HBA 10, HBD 3, PSA 125.03, QED 0.31
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4O)CC3)c(F)cc2c1=O
InChIKey: JDQJAAYTODKRBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.45, ALogP 2.75, HBA 8, HBD 2, PSA 146.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)cc21
InChIKey: VNSGCPMEMQJEKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 473.89, ALogP 3.18, HBA 6, HBD 2, PSA 103.08, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)cccc4O)CC3)cc21
InChIKey: DJXXWZURDKMNHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 453.47, ALogP 2.84, HBA 6, HBD 2, PSA 103.08, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)cc21
InChIKey: HZQOQUAYXWXADG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.34, ALogP 3.29, HBA 6, HBD 2, PSA 103.08, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)ccc4O)CC3)cc21
InChIKey: RHZXZKXHSCHVHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K 110gamma by fluorescence-based immunoassay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.47, ALogP 2.54, HBA 7, HBD 2, PSA 112.31, QED 0.59
Compound (SMILES): Cn1c(C2CCCN2)nc2ccccc21
InChIKey: YIOLXYNYYMDFQD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 201.27, ALogP 2, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): CCn1c(C2CCCN2)nc2ccccc21
InChIKey: YEOXWGLZVWHYDC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.3, ALogP 2.48, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): CC(C)n1c(C2CCCN2)nc2ccccc21
InChIKey: AIUFMZGXIZBXFE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.33, ALogP 3.04, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): c1ccc2sc(C3CCCN3)nc2c1
InChIKey: YTKAWFHOEDFUOP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.3, ALogP 2.72, HBA 3, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Cn1c(C2CCCCN2)nc2ccccc21
InChIKey: OEHJWAIIVLBHJS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.3, ALogP 2.39, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cn1c(CN)nc2ccccc21
InChIKey: GFQZSGGPNZDNBC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.21, ALogP 1.03, HBA 3, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=N)N)c1
InChIKey: GOPCEBLOAPYJGK-WUXMJOGZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 192.22, ALogP 0.51, HBA 3, HBD 3, PSA 83.49, QED 0.37
Compound (SMILES): N=C(N)N/N=C/c1cccc(OCc2ccccc2)c1
InChIKey: OYMSXHFUKGKODW-VCHYOVAHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.08, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): N=C(N)N/N=C/c1cccc(Br)c1
InChIKey: HDBMYFNAHBEHSA-LFYBBSHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.09, ALogP 1.27, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): Cc1cccc(CCN(C)C[C@H](O)c2ccccc2)c1
InChIKey: GYOOEFAGIAORMX-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 269.39, ALogP 3.2, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1
InChIKey: ABEJDMOBAFLQNJ-SFTDATJTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.53, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)Nc2ncccn2)cc1Cl
InChIKey: YQGLPDVRIJHVFF-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 469.93, ALogP 2.75, HBA 9, HBD 3, PSA 125.39, QED 0.46
Compound (SMILES): CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]c12
InChIKey: MJEXYQIZUOHDGY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknwon origin) using [3H]cGMP as substrate after 30 mins by SPA
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.61, ALogP 2, HBA 8, HBD 1, PSA 113.42, QED 0.52
Compound (SMILES): Cc1cc(Cl)c(C)n2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc12
InChIKey: ZYRDAURLYZBVHM-VOTSOKGWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 357.85, ALogP 2.9, HBA 7, HBD 0, PSA 64.14, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(C(C)=O)n3ccccc23)c1
InChIKey: OEHLEZQCKKPDPX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.31, ALogP 3.82, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(=O)c1cc(-c2cccs2)c2ccccn12
InChIKey: HVSSZTVSUPRWAL-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 241.31, ALogP 3.87, HBA 3, HBD 0, PSA 21.48, QED 0.62
Compound (SMILES): CC(=O)c1cc(-c2ccccc2O)c2ccccn12
InChIKey: LZLQZXYENRVRHD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 251.28, ALogP 3.51, HBA 3, HBD 1, PSA 41.71, QED 0.71
Compound (SMILES): CC(=O)c1cc(-c2cccc(O)c2)c2ccccn12
InChIKey: VJEUURLGGZZNAT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.28, ALogP 3.51, HBA 3, HBD 1, PSA 41.71, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGMBQHQTSWNDG-CXXVZFNBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSVRBMOJKPAIJX-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.49, ALogP 0.99, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KBISSEWJTWXZIM-BQGIJUPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.52, ALogP 0.96, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(O)(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGRMKEOJKLIHFE-DXZNPHBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 0.08, HBA 10, HBD 5, PSA 154.65, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4C5CC6CC(C5)CC4C6)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AMWMZSDDXCAKJT-WTKUHYMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 0.82, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNEKDIPCQNTTNX-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.54, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UTIVUGWIKOLRER-OPMQXOKZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.42, ALogP -1.09, HBA 10, HBD 5, PSA 154.65, QED 0.43
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3OCc3ccccc3)ncnc21
InChIKey: AVQPZOZJTGTCOD-GRSJBVAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Competitive antagonist activity at human Adenosine A1 receptor expressed in yeast cells after 16 hrs by LacZ reporter gene assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 551.64, ALogP 3.93, HBA 10, HBD 3, PSA 114.55, QED 0.27
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: MCFFAAQAYWQILI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.61, ALogP 2.72, HBA 8, HBD 3, PSA 120.83, QED 0.37
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WGDUEUOSWFHQIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.63, ALogP 3.75, HBA 7, HBD 2, PSA 105.14, QED 0.39
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: RYBBRFWPVYYAMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.63, ALogP 4.18, HBA 6, HBD 3, PSA 104.7, QED 0.51
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(N3CCNCC3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: FWBKNNLCVUAXME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.52, ALogP 1.66, HBA 7, HBD 3, PSA 107.94, QED 0.58
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: RVPHJHONMNAGSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.48, ALogP 3.37, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): COc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2cnn(C(C)C)c2n1
InChIKey: POUAFZQJTHQPGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.43, ALogP 2.26, HBA 6, HBD 2, PSA 101.9, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: GSIUYEKHWWAOQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.3, ALogP 3.01, HBA 5, HBD 2, PSA 92.67, QED 0.64
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccnc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: GQEAQQLZXOTRPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.4, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cccc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: VWJLUUVPZLEGNL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.41, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cccc3c2ccn3C(C)C)c(=O)[nH]1
InChIKey: YOVJFNFGDYPCAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.42, ALogP 3.46, HBA 3, HBD 2, PSA 66.89, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cccc3c2ncn3C(C)C)c(=O)[nH]1
InChIKey: IOHHUSOAOOXLIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cccc3c2nnn3C(C)C)c(=O)[nH]1
InChIKey: WHENLYVKUFCAMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.4, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc3c(cnn3C(C)C)c2)c(=O)[nH]1
InChIKey: PGMGXFREQYSDRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.41, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc3cnn(C(C)C)c3c2)c(=O)[nH]1
InChIKey: GNLYGVXVRDCRON-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: GHQYFCSBPMVBAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.33, ALogP 3.54, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1
InChIKey: YTMNEGGAZMYECL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.47, ALogP 4, HBA 7, HBD 2, PSA 122.21, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)C(C)(C)C)CC2)c(=O)[nH]1
InChIKey: WAGMEVILBADIRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.47, ALogP 3.64, HBA 6, HBD 2, PSA 112.98, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)N(C)C)CC2)c(=O)[nH]1
InChIKey: VVQXKAYHSGXYJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.43, ALogP 2.75, HBA 6, HBD 2, PSA 116.22, QED 0.5
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCNCC2)c(=O)[nH]1
InChIKey: GLLOYHAFMGRPGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.35, ALogP 2.35, HBA 6, HBD 3, PSA 104.7, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCOCC2)c(=O)[nH]1
InChIKey: JOSDKXHHBIVBSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.33, ALogP 2.78, HBA 6, HBD 2, PSA 101.9, QED 0.58
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2)c(=O)[nH]1
InChIKey: DRKIQHCPNYXOLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.36, ALogP 4.06, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1
InChIKey: FGZCXBRWZHJWBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(NC3CCOCC3)c2C)c(=O)[nH]1
InChIKey: RCZGRIAXFXHZJU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.36, ALogP 3.58, HBA 4, HBD 3, PSA 83.22, QED 0.65
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: JNTZMURDCWYVPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.39, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.71
Compound (SMILES): CNc1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: YKVHBUHVPJHEJA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.82, ALogP 2.93, HBA 3, HBD 3, PSA 73.99, QED 0.81