lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1c2ccccc2-c2ccccc21
InChIKey: KAZYNFZIPBRNNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 237.35, ALogP 4.15, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): FC(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: MOFSCYLCKRYRCQ-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 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(N)=O)c1O
InChIKey: UZNAUMYIUSSCLD-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 357.49, ALogP 4.95, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): O=C(CCl)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: CYEUKAQPQWGZPP-UIOOFZCWSA-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 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 517.03, ALogP 3.48, HBA 3, HBD 4, PSA 103.09, QED 0.23
Compound (SMILES): Cc1ccc(CC(CNC(N)=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AOFPTWZEVRYHAW-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.55, ALogP 4.04, HBA 4, HBD 3, PSA 88.83, QED 0.41
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: UIVSEBNECYDLKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.57, ALogP 5.56, HBA 3, HBD 1, PSA 31.5, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BOECCSMKICMYIT-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 541.7, ALogP 5.65, HBA 5, HBD 4, PSA 108.14, QED 0.2
Compound (SMILES): Cc1ccc(CC(CNC(=O)CCCO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: IUDQRIWSAABQEG-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 470.62, ALogP 4.26, HBA 5, HBD 3, PSA 83.04, QED 0.32
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2C)CC1
InChIKey: IDXDUZLWILZAMV-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)ncn3)CC2)s1
InChIKey: WOQCJQHTWFXKRU-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 = 205.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3Br)cc2)Oc2cc(O)ccc21
InChIKey: AGYMAXJHEQAGKP-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YQKHOGMREOKNON-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): CCCOc1ccc(CNC(=O)N(Cc2ccn(C)n2)C2CCN(C)CC2)cc1
InChIKey: GVUFEAXEEVMRKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.54, ALogP 3.01, HBA 5, HBD 1, PSA 62.63, QED 0.74
Compound (SMILES): FC(F)(F)Oc1cccnc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: XMJQWMQGKUEDEO-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: YBZNHFHVVZMUSP-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 32.24 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.02, ALogP 5.75, HBA 6, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCCCCCC(=O)NO)c2)c1
InChIKey: SXQWWCZAJUYHPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.75, ALogP 5.5, HBA 6, HBD 5, PSA 139.87, QED 0.08
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: BYCFGRRIIUNHIZ-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.58, ALogP 3.13, HBA 8, HBD 1, PSA 86.54, QED 0.6
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: KRKCCDLTTPGCJJ-POHAHGRESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 835.62 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.26, ALogP -0.27, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): O=C(c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)N1[C@@H]2CC[C@H]1C[C@H](O)C2
InChIKey: SRSVZPNXJUKBJW-WKCHPHFGSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.54, ALogP 5.23, HBA 4, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1
InChIKey: UXDRJPYSTZHIOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of adenosine A3 receptor (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-KTEYECMKSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-QGZVFWFLSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: GHGYXSITKLEDOE-AREMUKBSSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.61, ALogP 6.14, HBA 4, HBD 1, PSA 79.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(Cl)cc1
InChIKey: DJLCMJLBDSBITL-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 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: YVRGVXHJDRBTTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.05, ALogP 6.46, HBA 3, HBD 1, PSA 31.5, QED 0.32
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](CSC(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: BKAULWFWLHBRAR-XNPNDBCHSA-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 682.25, ALogP 4.29, HBA 11, HBD 3, PSA 143.73, QED 0.2
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(F)(F)F)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: GYDRZUAVKGOPMV-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 480.53, ALogP 5.05, HBA 4, HBD 2, PSA 62.81, QED 0.38
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-ANMSZRTHSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cnccc2c1
InChIKey: OKHDKDIMGACQSW-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)NCCC4)CC2)s1
InChIKey: GJVKGOTYFZOFPT-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 = 54.45 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.54, ALogP 3.72, HBA 5, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN
InChIKey: OBJAYQYCYGXWNG-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.87, ALogP 6.53, HBA 5, HBD 4, PSA 105.48, QED 0.08
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CC3)n2)CC1
InChIKey: OTWWRAXKMZULAP-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 291.65 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.95, ALogP 3.49, HBA 7, HBD 3, PSA 110, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2)cc1
InChIKey: SOVIGVIXXAMACE-XZOQPEGZSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.5, ALogP 3.21, HBA 4, HBD 5, PSA 106.25, QED 0.24
Compound (SMILES): CCNC(=S)N/N=C/c1c(OC)cc(OC)c2c(-c3ccccc3)c[nH]c12
InChIKey: IHBOSFVKZFSQRM-FSJBWODESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 59370 nM (pChEMBL 4.230000019073486)
Descriptors: MW 382.49, ALogP 3.67, HBA 4, HBD 3, PSA 70.67, QED 0.34
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](CS)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](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: QMMSFSOHQYIBKR-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 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 4201.69
Compound (SMILES): COc1cccc(OC)c1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: BAFLBPCOVBWMGO-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 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.27, ALogP 2.85, HBA 7, HBD 1, PSA 117.28, QED 0.43
Compound (SMILES): COC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: IUEHNINSINXEFC-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 442.56, ALogP 4.73, HBA 5, HBD 2, PSA 72.04, QED 0.43
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cncc2c1
InChIKey: BAOSBZJJVIHSQI-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): O=C(CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: FUBWDUPCTFZRTC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 329.4, ALogP 2.51, HBA 3, HBD 3, PSA 85.43, QED 0.43
Compound (SMILES): CCC(=O)N1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@@]21C
InChIKey: UJBQINZGPSDAOQ-RGFKXKKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.68, ALogP 5.79, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)COc2cc(C(C)C)ccc2C)cc1OC
InChIKey: VGQSKNFGHKKWCE-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 371.48, ALogP 3.87, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@@H]2CCC[C@H](N)C2)ncc1Cl
InChIKey: UVAGZHXCVLIMPV-KGLIPLIRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 246.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.96, ALogP 4.04, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ncccn2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AIHAEVDJBWSWAD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.64, ALogP 4.52, HBA 6, HBD 2, PSA 88.59, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCc1ccccc1)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1
InChIKey: ZUIRXVGIFDLCEV-ZMPXHYMPSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 765.92, ALogP 1.84, HBA 8, HBD 8, PSA 233.28, QED 0.02
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: JKHXUCSOYDIYSU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GRP40 expressed in HEK293 cells incubated for 40 mins by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.83, HBA 3, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat 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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC(C#N)C4)ncnc3c12
InChIKey: MOYCLLOHYWIPFT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.79, ALogP 3.16, HBA 6, HBD 0, PSA 65.7, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)C[C@@H]21
InChIKey: HPHZVNJEMAWASC-MUTMVCIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 588.49, ALogP 3.47, HBA 6, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(C)c(O)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: UAMNZBVJJKGDBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 541.06, ALogP 5.98, HBA 8, HBD 3, PSA 118.95, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: ZOMNORZQANASQP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.65, ALogP 4.71, HBA 7, HBD 1, PSA 77.21, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: PKHMYTSCIJZQGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: XOUNIVNYMPUOAY-HXIUBCSDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1674.96
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)Oc2cc(O)ccc21
InChIKey: VOARXSMERVWTKR-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: JYTPABMGIHEJTB-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: WKGJWSOINUJCCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.83, ALogP 3.68, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c2cc1F
InChIKey: BJIUKEMXFQJDBZ-SANMLTNESA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of human TSPO
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.47, ALogP 3.85, HBA 4, HBD 2, PSA 95.32, QED 0.45
Compound (SMILES): Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: KNIPXCANUYQSFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 342.4, ALogP 1.9, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIKey: ZJEFVPPOGSLGLK-LMDYQTDMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 724.13, ALogP 10.02, HBA 4, HBD 3, PSA 79.46, QED 0.04
Compound (SMILES): Cc1nc2sc3c(NC4(C)CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: CLXCPKWLAYTGGG-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: DAVWSCGJIBGBHZ-IQWQSGHPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.59, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: JFPNCMHAOAKQIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 7.21, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SXKJXCOIPWGDJM-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.64, ALogP 5.55, HBA 5, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): COc1ccc2c(c1)CC(NC(C)C)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OVUNSNSDJHVNQZ-UVXAETBJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.58, ALogP 4.24, HBA 7, HBD 1, PSA 74.09, QED 0.61
Compound (SMILES): COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cc(OCCCS(=O)(=O)O)cc2F)ccc1F.N
InChIKey: WQOOIHQLWXWJMD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 653.7, ALogP 6.03, HBA 10, HBD 1, PSA 112.35, QED 0.1
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: RJVFATYIYLQFIV-INIZCTEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.38, ALogP 3.55, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@H](N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIKey: GQJZTXZUMDQJFW-WKILWMFISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3922 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.55, ALogP 3.39, HBA 7, HBD 3, PSA 110, QED 0.68
Compound (SMILES): COc1cc2c(N3CCCC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: JJRRWLVKNLMRSA-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.65, ALogP 4, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](CO)CN1c1nc(C)cc(C(F)(F)F)c1C#N)c1ccc(F)c(Cl)c1
InChIKey: PBBZMQSTYBBLDS-PXBRQSFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): Cc1ccc(CC(CNC(=O)CN)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: DQDAJSDMYXIHME-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 441.58, ALogP 3.45, HBA 5, HBD 3, PSA 88.83, QED 0.39
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)NCc1ccc(C(=O)NO)cc1)CC2
InChIKey: SJVBMRGHVUNAII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.57, HBA 4, HBD 3, PSA 86.6, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): Cc1nc2sc3c(N4CCCCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SIKPEROTUFTGDS-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 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.86, ALogP 4.5, HBA 5, HBD 0, PSA 41.91, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: KNZUNPRTZJZIHO-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): CCCCCNc1c(N2CCOCC2)c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DEWMFUQHITVKKS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of MDP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by MDP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 472.57, ALogP 4.23, HBA 8, HBD 1, PSA 106.71, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RLWCDRVYHPZBGH-VNKVBLBMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 3601.03
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SLDMFNHLAZTWRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 583.48, ALogP 2.99, HBA 6, HBD 2, PSA 144.07, QED 0.35
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncnn3C)cc1-2)C(N)=O
InChIKey: WELKOUQURLSCSG-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.38, ALogP 2.29, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: HHOVCKKBLXWMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 522.67, ALogP 6.17, HBA 4, HBD 2, PSA 92.75, QED 0.27
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: BBXQMMZNBCMXJF-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 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): CN1CCCCNc2nc(ncc2C(F)(F)F)Nc2cc(ccc2OC(F)(F)F)C1=O
InChIKey: FGTCFGAGSIHOAM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 449.36, ALogP 4.42, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)nc2c(F)cccc12
InChIKey: AONAJNHHHRKZDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of AurkA (unknown origin)
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.15, ALogP 4.5, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2cscn2)cc1.Cl.Cl
InChIKey: GUJCRBQXCHMLEF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)[O-])NC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)O[C@]4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5c-4nc4ccccc4c5CC)C(C)C)cc3)c2)c1.[Na+].[Na+]
InChIKey: ZVBHCHRVKCGYDA-YBUSIOMQSA-L
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of mouse Neutrophil elastase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1471.61
Compound (SMILES): NC1=NN=C(/N=C/c2cccc(O)c2)C1c1ccc(Cl)nn1
InChIKey: BZYLEJKXQKMYAI-REZTVBANSA-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 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.74, ALogP 1.72, HBA 7, HBD 2, PSA 109.11, QED 0.82
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD from 5-HT2A receptor (unknown origin) expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation analysis
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1
InChIKey: QCEHAYINFMPPPM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 451.49, ALogP 3.46, HBA 8, HBD 2, PSA 122.79, QED 0.41
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncn3)cc1-2)C(N)=O
InChIKey: DYERTUUTZOSSHR-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): CCn1ncc2cc3cnccc3c(N)c21
InChIKey: MKIBPXQINSGGJY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 212.26, ALogP 2.19, HBA 4, HBD 1, PSA 56.73, QED 0.63