lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: RRLQCJAXXYKHSZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc(OC)c1OC
InChIKey: OZAGNFAFPKLYFB-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Inhibition of CXCR6-mediated cell invasion in human SKHEP1 cells after 72 hrs by transwell assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 549.62, ALogP 5.66, HBA 7, HBD 1, PSA 72.92, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1
InChIKey: ARAJVEZEAQIYLH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.65, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: PNCGVFJZWKHMCL-CVEARBPZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.43, ALogP 3.75, HBA 8, HBD 1, PSA 94.1, QED 0.55
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: ILHSEFVQHFQLRM-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 668.68, ALogP 6.94, HBA 8, HBD 2, PSA 135.28, QED 0.2
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cc(F)c(F)c(F)c1)OCC1CCNCC1
InChIKey: PXFVYJJBXFKROG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.36, ALogP 4.46, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: DPNFGEIZRQGOMX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 504.51, ALogP 5.57, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): COc1ccc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: WCMWVOBTIFCSKN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.98, ALogP 3.68, HBA 8, HBD 2, PSA 78.44, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(CCC(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: WAMCWDPKWNPMHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.6, ALogP 5.96, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1
InChIKey: HMMWZIDNPYYZHM-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.36, ALogP 3.18, HBA 6, HBD 2, PSA 102.49, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: LFICXKJWMGNAQX-ZQQUVUGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)NC(=O)N2C
InChIKey: XFBRDTMFVAACDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.39, ALogP 4.21, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-RMMWZPCPSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRETassay (BRD3 BD1)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: PKHDHJSKOLMIMB-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4×Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain): 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (catalog #'s alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate Biotechnology now EMD Millipore, Mahopac, N.Y., USA), dithiothreitol (Sigma-Aldrich Corp. (St. Louis, Mo., USA) Catalog #D-5545), Adenosine-5′ triphosphate (InVitrogen (Waltham, Mass., USA), Cat#AS001 Å), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC., (Columbus, Ohio, USA) Cat #907) DMSO ((Sigma-Aldrich Corp. (St. Louis. Mo., USA) Catalog #472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT (DL-Dithiothreitol), phosphatidylinositol 4,5-bisphosphate (PIP2) and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): Cc1cc(C)c(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SMQVBAGSZVHCJP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Binding affinity to human SMO
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(N(CC2CC2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GNYGTGKQCARLNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.35, ALogP 3.88, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): OCc1cc2c(s1)CCC(NCCCc1ccccc1)CC2
InChIKey: BHQKYFPBMUXBJD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.48, ALogP 3.71, HBA 3, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1
InChIKey: HIKLUBOHTJRULD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.59, ALogP 3.79, HBA 10, HBD 2, PSA 136.06, QED 0.18
Compound (SMILES): COc1cc2c3c(c1O)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: LVGQSPSRQGIUSM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.72, QED 0.79
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)cc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12
InChIKey: ZBVXNQUDUXDUOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)n[nH]1
InChIKey: ANYIBKZROMWRSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.39, ALogP 3.8, HBA 6, HBD 2, PSA 86.96, QED 0.57
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: DCWNCWYHYUMEFR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.95, ALogP 4.33, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1C
InChIKey: KWESJWBFVAWPJT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.49, ALogP 4.16, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): C#Cc1cccc(Nc2cccc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: FUCZYDBKFNOERW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.52, ALogP 5.41, HBA 5, HBD 3, PSA 79.82, QED 0.16
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cnccn4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: BRONYTUGNLAYCK-PXNSSMCTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: ZJKOBNREDNMDCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 99410 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HGMFNQHREUMSGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.64, ALogP 5.79, HBA 5, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-UJMXGEILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: XOBINHQHMGZFDI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.37, ALogP 3.26, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): c1cn2cc(-c3cnc4cn[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: MGRJMWYCHSGHRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 468.53, ALogP 2.33, HBA 10, HBD 2, PSA 112.39, QED 0.4
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: KBQYYXDCPRZITN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin) by AlphaLisa assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 625.86, ALogP 5.22, HBA 6, HBD 2, PSA 80.91, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PMQKCGRFSSLTDY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1029.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: NLIBKESLXRYMGS-VPUSJEBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)COCC[C@H]2CC1(F)F
InChIKey: HPFYCMCPLABMMZ-WLRWDXFRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
InChIKey: LUVQLVJTOZVLDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 412.16, ALogP 3.89, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccco2)cc1
InChIKey: KPMDAPSHUTZFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1584.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(OCCCl)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: OIMCHLKQSFSGLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.82, ALogP 2.75, HBA 7, HBD 1, PSA 87.44, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-WHOSBYHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CDZQINDPHHFTHS-FMNCTDSISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as stimulation of ERK phosphorylation incubated for 7 mins by microplate reader analysis
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.52, ALogP 4.51, HBA 4, HBD 3, PSA 102.01, QED 0.5
Compound (SMILES): S=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: MQGITIPSCMYMEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.58, ALogP 2.73, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[nH]1
InChIKey: OKQSPKKMFXURBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.95, ALogP 3.46, HBA 6, HBD 3, PSA 94.3, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2cc(Br)ccc2F)c1
InChIKey: GWUMCWHPIGGSQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.16, ALogP 2.16, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QSEQWAIRBDLQKI-HTXNQAPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4320.2 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.47, ALogP 3.02, HBA 7, HBD 1, PSA 120.59, QED 0.52
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ALIJNJWQOZKBPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: FSWBQPGSMBLQBY-NDEPHWFRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.71, ALogP 6, HBA 8, HBD 3, PSA 113.99, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2c1
InChIKey: HNAOMIOYTIHHCR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 508.54, ALogP 6.24, HBA 5, HBD 2, PSA 67.66, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1
InChIKey: QWKZREQFPCVBBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 548.69, ALogP 4.33, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CCN(CCCF)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: SNXLPFAADBEOGS-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 651.53, ALogP 4.67, HBA 7, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: IUJTVDNJFPZYBL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): COc1ccnc(-c2nc(O)c(O)c(C(=O)N[C@H](C)C3CCCCC3)n2)c1
InChIKey: NVHGMWWFUVHRFA-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected insect cells using luciferin-ME as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.43, ALogP 2.66, HBA 7, HBD 3, PSA 117.46, QED 0.74
Compound (SMILES): CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: YMPGOMOXSWUINN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent detection based cAMP Hunter assay
Measurement: EC50 = 252.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.55, ALogP 2.58, HBA 5, HBD 2, PSA 85.24, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): N[C@@H]1CC[C@@H](n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1
InChIKey: GSSYGYIGZAPQNL-CHWSQXEVSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.35, ALogP 4.1, HBA 3, HBD 2, PSA 59.63, QED 0.74
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: WPZQNFSRLMGQET-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 507.85, ALogP 4.82, HBA 6, HBD 2, PSA 83.3, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: YOOCGHPPGWOFFL-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of fast inactivation at 10 Hz frequency at -120 mV holding potential by single pulse protocol based manual patch clamp assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.53, ALogP 4.05, HBA 7, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCc1cccc(n1)Nc1cc2ccn1
InChIKey: ZOBZVCDRKRZKKJ-OYHNWAKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 1.75, HBA 7, HBD 2, PSA 120.24, QED 0.72
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C#N)CC3)c12
InChIKey: ZKANCMWBNLSWJW-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.31, ALogP 2.36, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PBCMEMSCRABQIC-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.51, ALogP -1.46, HBA 11, HBD 4, PSA 204.29, QED 0.3
Compound (SMILES): CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12
InChIKey: NWAOQGHOAHEBFM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.49, ALogP 6.27, HBA 4, HBD 0, PSA 51.54, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBSYUHARQMDFNT-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1025.18
Compound (SMILES): COC(=O)C1=Cc2ccc(Cl)cc2OC(=O)C1
InChIKey: CDDIGSXJUAIFCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: MBHDDZHFZICCLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.44, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: TXGUECVFNFKTBD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta in presence of ATP at Km concentration by radiometric assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.53, ALogP 3.81, HBA 6, HBD 1, PSA 67.93, QED 0.75
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2cc(CO)sc2CC1
InChIKey: UAMICTNBFXMAML-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.51, ALogP 4.05, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PBXCPFNNNZUANE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH pre-incubated for 5 mins before substrate addition and further incubated for 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCc1ccc2c3c1CCN3CCNC2
InChIKey: SWJXBNJIPGXWKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): NCC1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: JVIPLUYJZRXSCQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 486.58, ALogP 2.13, HBA 9, HBD 3, PSA 136.57, QED 0.36
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: IEAPTAHBSJIEKO-JOCHJYFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.5, ALogP 4.18, HBA 5, HBD 3, PSA 102.01, QED 0.52
Compound (SMILES): Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: NWSMVLJLEXXRHR-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 467.55, ALogP 4.06, HBA 6, HBD 2, PSA 104.12, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(F)c2)nn1
InChIKey: VGBOIPUCSIXDBW-SOFGYWHQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(C(F)(F)F)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: SUJOGBKIZQSQCL-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected insect cells using luciferin-ME as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.4, ALogP 3.67, HBA 6, HBD 3, PSA 108.23, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncnc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: GIZWYEKUGVKHED-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.38, ALogP 2.98, HBA 5, HBD 4, PSA 124.56, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: SQCHQUSSWKGEMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.5, ALogP 3.11, HBA 7, HBD 4, PSA 114.01, QED 0.28
Compound (SMILES): CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ZHLIQEMYLLHZKS-CZIZESTLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 357.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.5, ALogP 3.42, HBA 5, HBD 1, PSA 77.45, QED 0.76
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-JIMLSGQQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.82, ALogP 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C
InChIKey: PSIDHIJWKPNJFR-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.63, ALogP 5.16, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CON(C)C(=O)[C@@H]1CC2=C(CCCC2(C)C)C[C@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-ZWKOTPCHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCC2(CC1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: HHIRKUWNXWZRBC-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): C[N@+]12CC[C@H](CC1)[C@@H](NC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIKey: GFFHRGFPRHZDSW-YKMBLRCFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.45, ALogP 3.85, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CCC1
InChIKey: NZRLOBNPXQYNNS-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.44, ALogP 1.59, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIKey: ATISKRYGYNSRNP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 6 hrs in absence of actin polymerization inhibitor cytochalasin D by ELISA
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.34, ALogP 0.47, HBA 8, HBD 3, PSA 145.35, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)c1
InChIKey: HALZKCFDBAZJKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 366.46, ALogP 4.16, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nc2c1
InChIKey: ASHKPIIAMIIBLC-VAWYXSNFSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.9, ALogP 5.93, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): CCn1c(-c2ccccc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QIRWYGMZHBHEBY-HTXNQAPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 247.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.48, ALogP 3.12, HBA 5, HBD 1, PSA 77.45, QED 0.78
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1OC
InChIKey: RYKOIAODKINGEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as inhibition of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 173.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 445.69, ALogP 7.23, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-XSDIEEQYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1
InChIKey: MAOJHADEQAXYLF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.5, ALogP 4.15, HBA 5, HBD 1, PSA 46.62, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3cnc(C)c3)c2)cc1
InChIKey: GFKHNUHEUMXRLU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.49, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CC1CCN(C(=O)c2nc(C(=O)NCC(C)(C)O)sc2-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c2Cl)CC1
InChIKey: FKJLBGFVTVIOSH-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38