lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: FYJXMEVBZJEXMO-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.54, ALogP 4.71, HBA 7, HBD 2, PSA 95.93, QED 0.42
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: RQLBXYOKZOJWHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.49, ALogP 3.6, HBA 7, HBD 1, PSA 83.3, QED 0.67
Compound (SMILES): COc1ccc(/C=N/C2=NNC(=O)C2c2ccc(Cl)nn2)cc1
InChIKey: AFDMADPROREDQJ-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 329.75, ALogP 1.78, HBA 6, HBD 1, PSA 88.83, QED 0.87
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(N4CCc5ncn(C(C)C)c5C4)n3)nc2)CC1
InChIKey: RLAAXHAIRXSBGB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.61, ALogP 3.23, HBA 9, HBD 1, PSA 78.24, QED 0.55
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): O=C(CCl)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: WMPMAHWIENRJCW-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 426.9, ALogP 1.87, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: PYKGGPCCQABUBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.29, ALogP 2.29, HBA 8, HBD 2, PSA 125.97, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NRWPCONNTQANJA-MCJNZPIGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 5053.77
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN3CCCC3)c3ccccc32)c2ccccc21.Cl
InChIKey: HUTGBBIBBCVCOK-ANVLNOONSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 3.02, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: OTGNRFVSZUQTIQ-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 683.84, ALogP 4.3, HBA 10, HBD 4, PSA 134.24, QED 0.14
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: YZCVYKLALYEZAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.44, ALogP 2.8, HBA 7, HBD 1, PSA 83.3, QED 0.88
Compound (SMILES): N[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
InChIKey: UGMHMJLRYWSMNU-OSXBXZONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.42, ALogP 1.49, HBA 5, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): COc1ccc([C@H]2N[C@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1OC
InChIKey: YEKGEIQCLVGOON-WIOPSUGQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.56, ALogP 3.22, HBA 6, HBD 5, PSA 124.71, QED 0.2
Compound (SMILES): c1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: GYUNRLZOSIBOCG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCC1=CCCCC1
InChIKey: VPEPWBOFQOUJPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.46, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GEERMKPKHRKXIY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 2.08, HBA 6, HBD 1, PSA 64.34, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): O=C1c2cc(F)ccc2[C@@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cccnc2[nH]1
InChIKey: CPBKLDMQDYNQFU-AREMUKBSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(F)cc1
InChIKey: GMJQEXOCDFLDPJ-DNTJNYDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.23, ALogP 3.36, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)cc2n1
InChIKey: TWPCXFCEZJPTDU-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.48, ALogP 3.71, HBA 4, HBD 2, PSA 95.32, QED 0.47
Compound (SMILES): Cn1cc(-c2ccccc2OCC2CC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: GKCQEDVRGDZCTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 470.6, ALogP 2.86, HBA 7, HBD 0, PSA 86.43, QED 0.53
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HYDGQZMWTJHTGE-ZSFNYQMMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 855.09, ALogP 7.07, HBA 9, HBD 2, PSA 153.82, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ULNWGHNYDOHHRS-LFTUUFLJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 4151.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIKey: PNSFNXURLSDVRV-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 417.53, ALogP 4.48, HBA 6, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YDKPYHRFBNCZIO-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 614.69, ALogP 4.08, HBA 13, HBD 1, PSA 168.31, QED 0.2
Compound (SMILES): O[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1
InChIKey: LHGSCSVXVROEGG-PMACEKPBSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 371.91, ALogP 3.38, HBA 4, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: SFOGBNQOCLONHB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Noncompetitive inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate assessed as inhibition constant incubated for 10 mins measured by Lineweaver-Burk plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 482.53, ALogP 4.92, HBA 5, HBD 4, PSA 124.98, QED 0.16
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: DDHPDOGCZLIDPA-WPRGIUPFSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin)
Measurement: IC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 812.72, ALogP 5.96, HBA 11, HBD 4, PSA 193.3, QED 0.07
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(C(=O)NO)cc1)C3
InChIKey: UPPQHOBFCWKZGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 351.41, ALogP 2.85, HBA 4, HBD 3, PSA 77.59, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1[N+](=O)[O-]
InChIKey: LAVLOVPVLLSGCF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CCCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-HICYURJWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccncc3)cc12
InChIKey: OCFSNJHEQQYNIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(NCCO)c1Cc1ccccc1
InChIKey: PMYIWCWPEDZXII-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.34, ALogP 1.43, HBA 6, HBD 2, PSA 75.34, QED 0.74
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: SWDOUSXHOCDXNI-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 772.73, ALogP 9.02, HBA 9, HBD 1, PSA 112.98, QED 0.14
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKGYQUQHVGIHMG-LDBQJEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1247.52
Compound (SMILES): N#Cc1ccc(-c2ccc(-n3cc(CC(NC(=O)C4(c5ccccc5)CC4)C(=O)NC4CC(O)C4)nn3)cc2)cc1
InChIKey: LVSHHZHUWFBHGX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 546.63, ALogP 3.2, HBA 7, HBD 3, PSA 132.93, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VXVVJBDACKYVGX-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 569.75, ALogP 6.43, HBA 5, HBD 4, PSA 108.14, QED 0.16
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ncc[nH]1)NC2(C)C
InChIKey: YUVLPFRTJOFKLP-IJLUTSLNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 231.34, ALogP 2.81, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(/C=C/C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: BHFFTMWSRYAROQ-SQJNWEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 587.62, ALogP 1.96, HBA 6, HBD 6, PSA 165.73, QED 0.13
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCCN
InChIKey: DHFAMAPCXYOUNE-SANMLTNESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.74, ALogP 4.04, HBA 6, HBD 4, PSA 128.61, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MGHHWIAFYJLXKW-ULKKMRMTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3nccs3)c2)c1
InChIKey: NOUSJMBZQMEGPS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.55, ALogP 4.4, HBA 5, HBD 2, PSA 74.33, QED 0.59
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RZEDLBYZLHTYNU-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 498.67, ALogP 5.94, HBA 5, HBD 3, PSA 79.04, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: AYJBCWXNFAUXOO-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 578.69, ALogP 2.89, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: HIUQPYXZCZSVRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CCl)cc1
InChIKey: IFJSYCOHFPUYIL-NVWDDTSBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.96, ALogP 0.45, HBA 10, HBD 3, PSA 140.65, QED 0.38
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IEBUCFRRPZITAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.39, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC(=O)C(C(C)=O)=C1N(CC2CC2)C2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LQOGPRWMXHMFLZ-DMEXSXSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.52, ALogP 2.24, HBA 7, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(C)C)c4)c3n2)cnc1OC
InChIKey: URSIUFOVWICYIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.42, ALogP 2.84, HBA 9, HBD 1, PSA 105.38, QED 0.57
Compound (SMILES): Cc1ccc(CC(CNC(=O)c2ncco2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: QXONFKUBKSGBIK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.58, ALogP 4.79, HBA 6, HBD 2, PSA 88.84, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2c(=O)sc3ccccc32)s1
InChIKey: DGQYAHLSLFVNRY-LZYBPNLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.42, ALogP 2.58, HBA 6, HBD 1, PSA 63.46, QED 0.59
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccsc1
InChIKey: LYPPXRDGIFOZKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.52, ALogP 4.56, HBA 6, HBD 1, PSA 62.91, QED 0.42
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(F)nc3)O5)cc(C)cc2n1
InChIKey: LNKZFVATLOPJQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 567.99, ALogP 5.8, HBA 10, HBD 1, PSA 117.58, QED 0.26
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccco2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: MLACAIBIVLGSSD-DHIUTWEWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.48, ALogP 3.96, HBA 6, HBD 0, PSA 84.47, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(F)(F)F)cc3ccoc23)cc1O
InChIKey: MDPUTMAHZLBSLP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 3189 nM (pChEMBL 5.5)
Descriptors: MW 322.24, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: ZENYIHWHMPMJAN-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 532.1, ALogP 3.09, HBA 10, HBD 3, PSA 154.11, QED 0.46
Compound (SMILES): FC(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: GQLKGWQEOIXTMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): COc1cccc(C(=O)OCc2ccccc2)c1OC(=O)N(C)OC
InChIKey: VFAPBXZQZMJVMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.35, ALogP 3.04, HBA 6, HBD 0, PSA 74.3, QED 0.59
Compound (SMILES): CNC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: FEJUAJVOKTTYNK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.21
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc(C)cc4)CC3)c2n1
InChIKey: QMBIGGCLOHYBHN-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.52, ALogP 3.88, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1nc2sc3c(NC4CC4)nncc3c2c(C)c1Cl.Cl
InChIKey: AXMIOJUDTQWVBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): O=C(CP(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1)NCCSc1ccccc1C(F)(F)F
InChIKey: UUPKCTYTTCJUSH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 601.43, ALogP 5.76, HBA 5, HBD 1, PSA 71.95, QED 0.15
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)OCO4)CC2)s1
InChIKey: AWGRSWKUZOUOMG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 993.1 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 3.09, HBA 6, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YUBCUMXEOAPFCE-QZWOBVHZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4186.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWVHAZIIKXCXDT-BKFCSZODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1246.53
Compound (SMILES): CNc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: HBIVBWXCXZHNED-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.26, ALogP 2.27, HBA 8, HBD 3, PSA 134.76, QED 0.56
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: YQKILGCNXZPMRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.66, ALogP 5.06, HBA 7, HBD 1, PSA 73.65, QED 0.39
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: GBUWPPMCXJAMKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 2.54, HBA 6, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: IFACOHQKAFNVDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 557.54, ALogP 5.24, HBA 8, HBD 1, PSA 108.32, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: TWIDPQPCWAAJCP-DQAZYZLLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 4186.67
Compound (SMILES): CC(O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(NC(N)=O)cc5)coc4c3)cc2)CC1
InChIKey: UVOJVOHBYLNVCM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.51, ALogP 4.4, HBA 5, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: JVHDAALXWYXFOY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.39, ALogP 1.88, HBA 7, HBD 3, PSA 118.43, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: CEHWQEVJXPKGRZ-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 491.59, ALogP 3.26, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: LDBDZEBZXYQPTJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: NEUDLPNFJURTNQ-WHCFWRGISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of his-tagged N-terminal human Gal-1 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 621.35, ALogP 4.18, HBA 10, HBD 2, PSA 120.34, QED 0.24
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-SOLBZPMBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3[nH]c4ccc(F)cc4c3C2)cc1
InChIKey: UHZSNBMCVMJSHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 339.37, ALogP 2.98, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CCOc1cc(CN2CCC(F)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: WBHBQEPDZVSCBP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 2558 nM (pChEMBL 5.590000152587891)
Descriptors: MW 538.59, ALogP 5.93, HBA 5, HBD 2, PSA 88.1, QED 0.33
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc(NS(C)(=O)=O)ccc3OCC3CC3)c2o1
InChIKey: JIMTXVMZWCCHMG-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 578.71, ALogP 2.42, HBA 9, HBD 1, PSA 131.16, QED 0.41
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3F)C(=O)NC2=O)c2ccccc21
InChIKey: GKDOFXZCMNCPLZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CN1C(=O)C(=O)N(CC(=O)c2cccs2)C1=O
InChIKey: RORWTTKRWXIHGJ-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.25, ALogP 0.35, HBA 5, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): CCCCCn1ccc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc21
InChIKey: HUTZCEAMSYTAJU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: GKOVXGYVBXHCOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 600.78, ALogP 7.37, HBA 7, HBD 3, PSA 99.1, QED 0.06
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at EDNRA (unknown origin) by calcium flux assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): Cc1ncc(CNc2ncnc3c2sc2ncc(Cl)c(C)c23)cn1.Cl
InChIKey: BJKLLKMJXWIEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.84, ALogP 3.91, HBA 7, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCC2
InChIKey: RFKHKOZYFWZDAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.37, ALogP 4.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6[nH]ccc56)coc4c3)cc2)CC1
InChIKey: KVLSZJPFQDRDPI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.49, ALogP 4.79, HBA 5, HBD 1, PSA 61.19, QED 0.46
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q3T9X0
Assay: Inhibition of mouse EGFP-tagged GLUT9 expressed in HEK293T cells assessed as inhibition rate by measuring relative current by patch clamp electrophysiological analysis relative to control
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCC(=O)Nc1ccc(C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: ROSRRDJERPUPIN-SBUREZEXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 632.67, ALogP 1.66, HBA 7, HBD 7, PSA 194.83, QED 0.12
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1OC(F)(F)F
InChIKey: VLBAPZGQKCIVIH-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 637.35, ALogP 4.06, HBA 11, HBD 2, PSA 129.57, QED 0.23
Compound (SMILES): CC(=O)/C=C1/NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LKCSVVQOYPETIB-HFIBFQPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 1.16, HBA 6, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)on1)B(O)O
InChIKey: VFEVCWAXCNSNSH-AWEZNQCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.19
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: ABOYMKZJGPBYCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.62, ALogP 4.26, HBA 7, HBD 1, PSA 73.65, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)ccn1
InChIKey: VKERNSHNOYXLCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.37, ALogP 5.43, HBA 5, HBD 1, PSA 63.84, QED 0.49