lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
InChIKey: USDBEZRARXRGGK-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 = 704.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ccncc2[nH]1
InChIKey: FGTPUWMSONSYAL-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): Cc1nnc2c(NCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: CAHRQBZPFJZDAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.4, ALogP 2.52, HBA 7, HBD 2, PSA 93.44, QED 0.71
Compound (SMILES): O=C(NCC(O)C(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: UDYITBDCOOAELN-UHFFFAOYSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.43, ALogP 4.75, HBA 4, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): COc1ccc2sc(-c3cc(C)cc4nc(OC(F)F)cnc34)nc2c1
InChIKey: ZCAFOPWIKZXGPR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccccc5F)[C@H]3O4)ccnc2N1
InChIKey: KGUYRZDURTZEOU-FKBYEOEOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 446.44, ALogP 3.95, HBA 5, HBD 3, PSA 101.58, QED 0.56
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: YBNQRDJFYLHMJK-IZZDOVSWSA-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 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.11, ALogP 7.48, HBA 7, HBD 2, PSA 88.61, QED 0.15
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccc2cc(O)ccc2c1
InChIKey: OATKROBXGHLTDE-ZVZYQTTQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from rat GluK3
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 382.38, ALogP 1.49, HBA 7, HBD 4, PSA 137.57, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3cccc(Br)c3)cc2)Oc2cc(O)ccc21
InChIKey: UWSUTSHFSVZFBE-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): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIKey: QKULXLJZXFVLQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 279.3, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: ZAGKOOCPARJINO-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.59, ALogP 3.73, HBA 7, HBD 1, PSA 73.65, QED 0.6
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: MBUONUPUCSDIFQ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.59, ALogP 3.41, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1coc2ccc(OC)cc2c1=O
InChIKey: USUXTOMOJXDWFB-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.25, ALogP 1.49, HBA 6, HBD 1, PSA 90.13, QED 0.68
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IUGUXHAVRSIWCO-PDGQHHTCSA-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 = 86.94 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.47, ALogP -0.11, HBA 6, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): COCCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: ZKBZYMHYIPPLJD-SANMLTNESA-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 457.62, ALogP 5.42, HBA 5, HBD 1, PSA 52.17, QED 0.31
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)CO)CC1
InChIKey: IJKPHBARRLKVIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 3.62, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4cccnc4cc3C)CC2)s1
InChIKey: QFOHIRQSSZIYJP-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 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CN1CCC(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: DFZFJCROMQNFGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.63, ALogP 2.54, HBA 8, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WWDDDOSRSGQRNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 502.64, ALogP 5.23, HBA 8, HBD 2, PSA 82.62, QED 0.29
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HFSWCDQEXDDLQY-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 545.73, ALogP 5.24, HBA 6, HBD 4, PSA 118.37, QED 0.19
Compound (SMILES): O=C1NN=C(/N=C/c2ccc(Cl)cc2)C1c1ccc(Cl)nn1
InChIKey: ICDSJXFGHZUWFH-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 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 334.17, ALogP 2.43, HBA 5, HBD 1, PSA 79.6, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc(Cl)c1Cl
InChIKey: PQRLXCLUJAOULG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 801.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LVYWRPFTLAPKGB-VSIFMREISA-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 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 377.4, ALogP 1.8, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: NYZHHTCZMOIGEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.48, ALogP 5.65, HBA 4, HBD 5, PSA 110.52, QED 0.25
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: LDFJMIOFGJESIT-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Fluorescence Polarization Anisotropy Competition Assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2)that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207 A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC-BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC-Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 742.7, ALogP 9.01, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nccnc3OCC3CC3)c2o1
InChIKey: ZKZGKDZLEYPONV-OAHLLOKOSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.58, ALogP 1.84, HBA 9, HBD 0, PSA 110.77, QED 0.5
Compound (SMILES): COc1cc(/C=N/C2=NNC(=O)C2c2ccc(Cl)nn2)cc(OC)c1OC
InChIKey: VQLLFMFUJZSRNU-UFWORHAWSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.8, ALogP 1.8, HBA 8, HBD 1, PSA 107.29, QED 0.78
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: UDUSXNXRYOAZDW-IHPCNDPISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.51, ALogP 2.84, HBA 7, HBD 2, PSA 142.2, QED 0.35
Compound (SMILES): O=C(O)C(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N1C(=O)c2ccccc2C1=O
InChIKey: UPIOTKHVGCCABB-UHFFFAOYSA-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 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 542.18, ALogP 5.07, HBA 4, HBD 1, PSA 79.61, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: VKNBIWQNNFTMHK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.64, ALogP 4.88, HBA 5, HBD 2, PSA 83.85, QED 0.3
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-JOCHJYFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of wild type Plasmodium falciparum Dd2 ATP4 assessed as reduction in Na+-ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: GTVAUPIBHVDGDF-FNORWQNLSA-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 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.06, ALogP 5.54, HBA 7, HBD 1, PSA 83.48, QED 0.29
Compound (SMILES): Cl.O=C(c1cc[nH]c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GIIIMAQIMPSNDS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccccc5)coc4c3)cc2)CC1
InChIKey: CAEPODZCEXUPGK-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.47, ALogP 4.91, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): O=C(Nc1cc(F)c(N(c2cccn3nccc23)C2CCC2)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: RXTPTGKVNDKEBH-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 530.51, ALogP 5.24, HBA 7, HBD 1, PSA 84.53, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)cc1
InChIKey: GIICXYZZAKNVPX-UHFFFAOYSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.44, ALogP 5.26, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: GSMQSRLIWPBJTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 31328 nM (pChEMBL 4.5)
Descriptors: MW 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cscn1
InChIKey: ADEQUHXOUYZXBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-OZLGWIOWSA-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 at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): O=C(Nc1cc(F)c(Oc2cccn3nccc23)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: SQIKAPSZBSDYRB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.4, ALogP 4.34, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)c(OC)cc1Br.Cl
InChIKey: SETADIWCVMVETO-NGRDVXTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as inhibition of 5-HT stimulated IP1 production incubated for 1 hr by HTRF method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.15, ALogP 1.25, HBA 5, HBD 2, PSA 85.94, QED 0.82
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3F)CCCN4)CC2)s1
InChIKey: NSCKWOHYPAPDSH-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 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Cc1ncc(C[n+]2c([C@H](O)CCCC(=O)O)sc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1
InChIKey: WMOBQHPEAJZBCW-CYBMUJFWSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Competitive binding affinity to His-tagged human PP5 TPR domain extracted from Escherichia coli BL21 assessed as dissociation constant preincubated with DDO-3733 for 10 mins by biolayer interferometric analysis
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 540.43, ALogP 0.5, HBA 11, HBD 5, PSA 229.33, QED 0.17
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: BDVKRYQQKRTZOA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 665.8, ALogP 4.29, HBA 10, HBD 2, PSA 120.34, QED 0.23
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C3CC3)CC2)c1Cl
InChIKey: XGJCKKNNRRMZNA-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 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.93, ALogP 2.56, HBA 7, HBD 0, PSA 85.39, QED 0.65
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QSPUZOGYLYLSKG-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N3CCCCC3)CC2)ncc1Cl
InChIKey: SGOWCARCPVHVOT-WGSAOQKQSA-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 = 168.05 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.07, ALogP 5.57, HBA 6, HBD 1, PSA 75.19, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NC1CCCCC1
InChIKey: LYLWGHHENUEULW-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 289.42, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BFRKFHUISFQHGV-HKBQPEDESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 574.77, ALogP 6.31, HBA 7, HBD 3, PSA 101.58, QED 0.13
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): Cc1ccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)cc1
InChIKey: WCOQTILCYIKIQE-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Clc1ccc2c(c1)CC(CNC1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: JJGYJOGSRMYFBQ-SXKCCWGOSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.07, ALogP 4.9, HBA 7, HBD 1, PSA 74.09, QED 0.51
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: GTPXBKXJSXCFEW-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 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 512.67, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CNC(=N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NBBBWNYOLQKFCM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.51, ALogP 3, HBA 5, HBD 4, PSA 110.21, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: BTRLPVFYRKCJIU-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.68, ALogP 5.19, HBA 7, HBD 1, PSA 73.65, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-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 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC3(COC3)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: HMSWMKVEIYCXFN-XGCAABAXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 495.63, ALogP 4.19, HBA 6, HBD 1, PSA 76.14, QED 0.44
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C)c2n1
InChIKey: AVVYINHOOUNJAL-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.86, ALogP 4.06, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: VUWIWUSWOQBPEP-AREMUKBSSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.65, ALogP 3.12, HBA 6, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1cc(/C=C/C(=O)NO)ccc1/C=C1/C(=O)NCC(=O)N1C
InChIKey: KQEBMKKHRJQIHH-GVVZRPPFSA-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 = 303.11 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)N1CCOCC1
InChIKey: WVURPDLWUHLHIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 506.6, ALogP 3.93, HBA 7, HBD 1, PSA 90.23, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccccc4F)cc3c2)cs1
InChIKey: VAHDQYBMNMQMTF-UHFFFAOYSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2Cc2ccc(Cl)cc2)cc1
InChIKey: GKITXXDALIHIEC-XTEPFMGCSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 529.04, ALogP 5.13, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C[N+](CC)(CC)CC)c1.[Br-]
InChIKey: HAPSPSVVFNUOSJ-KYYDUREMSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 696.08, ALogP 10.09, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): COc1ccc(CN2[C@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@H]2C2CC2)cc1
InChIKey: BKQWDJKCWYRGBZ-LMSSTIIKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 524.62, ALogP 4.49, HBA 5, HBD 4, PSA 106.69, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: IQWJFSWUKSDTBA-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 = 988 nM (pChEMBL 6)
Descriptors: MW 425.49, ALogP 4.01, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC[N+](CC)(CC)CC.[Br-]
InChIKey: OEOJQHISMIGGIH-GXUZKUJRSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 648.04, ALogP 8.45, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: XBAGQZOBOGXAKC-QKDODKLFSA-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 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 704.92, ALogP 3.96, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PLTLTIZSFDFQQX-JOCHJYFZSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of C-Cbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 577.53, ALogP 4.81, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cc1nc2oc3c(NC4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: CCAKAKFVKIASLG-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.76, ALogP 4.01, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIKey: ZKOOGAFNCCPECB-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C3
InChIKey: MAWKWZMVTOKWMM-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 377.44, ALogP 3.25, HBA 4, HBD 3, PSA 77.59, QED 0.36
Compound (SMILES): Cn1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cn1
InChIKey: AJIRLUWVMCLWFU-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1F
InChIKey: YWSFWOLWFZFBAQ-HDJSIYSDSA-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 = 1130.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.52, ALogP 3.22, HBA 7, HBD 3, PSA 110, QED 0.67
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-UYNNABTASA-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 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: HHBVOCULECNODA-IDAQTIHDSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 437.98, ALogP 4.45, HBA 6, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: ZQTCDKFKYFJPCS-XBXARRHUSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.8, ALogP 2.02, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2CC2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YCKJCAQIDAGGEJ-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 452.6, ALogP 4.9, HBA 4, HBD 2, PSA 62.81, QED 0.39
Compound (SMILES): Cc1nc2sc3c(NCc4ccc(OC(F)F)cc4)nncc3c2c(C)c1Cl
InChIKey: ZKUOSIUZGCMGMZ-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 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.87, ALogP 5.72, HBA 6, HBD 1, PSA 59.93, QED 0.45
Compound (SMILES): CCOc1ccccc1Cc1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: DLGKQQGCTOBYKG-UXBLZVDNSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.44, ALogP 1.69, HBA 5, HBD 2, PSA 101.15, QED 0.74
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XSTSDJVWQCNTMM-DEOSSOPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 461.61, ALogP 4.82, HBA 6, HBD 2, PSA 86.47, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCNCC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: PQCJXBYWJLJVAQ-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 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 3.14, HBA 7, HBD 2, PSA 82.44, QED 0.65
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QIUBWNIAGQPVRV-QHCPKHFHSA-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 399.54, ALogP 5.02, HBA 4, HBD 1, PSA 42.94, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SNFKQTLWVKXNJY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1C
InChIKey: UNBNHDYCBINNLY-GOSISDBHSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): Cc1ccc(C[C@@H](CC#N)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: GUMQZBCTLQOTEA-GWQXNCQPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.54, ALogP 5.24, HBA 5, HBD 1, PSA 70.39, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCOC)c2n1
InChIKey: VQGFGNRPHPZXHU-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.94, ALogP 4.56, HBA 7, HBD 1, PSA 81.93, QED 0.42