lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: WVSZQHAMBUUAOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal his-tagged recombinant human HDAC8 using BocLys(TFA)-AM as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.4, ALogP 2.14, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: JWCRFDJCAWSIKY-ZACQAIPSSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.59, ALogP 2.27, HBA 9, HBD 2, PSA 115.4, QED 0.58
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCCCCCCCCN)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYISACLCJAQEKX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.54, ALogP 1.69, HBA 5, HBD 4, PSA 131.31, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: CLJDTPHSRUGUPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant C-terminal his fusion-tagged human HDAC5 (656 to 1122 residues) expressed in baculovirus expression system using trifluoroacetyl lysine as substrate incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
InChIKey: QPFJLWMNMJKMBL-UHFFFAOYSA-N
Target: CXXC-type zinc finger protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LFL8
Assay: Inhibition of GST-tagged human CXXC5 (255 to 305 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 303.36, ALogP 2.22, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding affinity to human PIM3
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XFURMSAITSZFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells in presence of adriamycin after 48 hrs by MTT assay
Measurement: EC50 = 65.31 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.98, ALogP 4.17, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Z-Lys-SBzl as substrate measured immediately by plate reader analysis
Measurement: IC50 = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: GPXQUPCJIJBXHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING S154 mutant transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.5, ALogP 5.25, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic acetylcholine M4 receptor expressed in CHO cell membrane by competitive binding assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LeuGlyLys (TFA)-AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 10961 nM (pChEMBL 4.960000038146973)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: BBSLRRWTGBLAON-TURZUDJPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full length HDAC9 (unknown origin) using fluorophore conjugated substrate by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 4.24, HBA 7, HBD 3, PSA 119.81, QED 0.16
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: Nuclear receptor subfamily 2 group C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of TAK (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-fusion tagged recombinant human HDAC7 (518 to 991 residues) expressed in insect cells using trifluoroacetyl lysine as substrate incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to human HASPIN
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant human tPA using H-D-Isoleucyl-L-prolyl-L-arginine p-nitroaniline dihydrochloride as substrate measured after 5 mins by plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of rat muscarinic acetylcholine M1 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant his-tagged human HDAC6 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to TEC (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of human APC using pyroGlu-Pro-Arg-p-nitroaniline-HCl as substrate measured after 5 mins by plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of rat muscarinic acetylcholine M2 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant his-tagged human HDAC10 using Ac-ArgHisLys (Ac) Lys (Ac)-AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MAP2K1 (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to TXK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of RLK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human C1s using Z-Lyc-SBzl as substrate measured immediately by plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of rat muscarinic acetylcholine M3 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using N-a-Benzyloxycarbonyl-D-arginyl-L-glycyl-L-arginine-pnitroaniline-dihydrochloride as substrate measured after 5 mins by plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Inhibition of rat muscarinic acetylcholine M5 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SETD7 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal Strep2-tagged recombinant His-tagged human HDAC11 (1 to 347 residues) using trifluoroacetyl lysine as substrate incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using D-prolyl-L-phenylalanyl-L-arginine-p-nitroaniline as substrate measured after 5 mins by plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic acetylcholine M1 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin-D3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of recombinant human tissue kallikrein using Boc-Val-Pro-Arg-AMC as substrate measured after 5 mins by plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic acetylcholine M2 receptor expressed in CHO cells co-expressing Gqi5 preincubated with compound followed by acetylcholine addition at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of WHSC1 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 in human HEK293T cells assessed as BTF3me1 levels by Western blot analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5649 nM (pChEMBL 5.25)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as target occupancy
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 4661 nM (pChEMBL 5.329999923706055)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK-dependent human TMD8 cell proliferation
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Polycystin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P98161
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YULVSJDNIXOIIR-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1270.65
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: CDCZVQCGPKISOM-CQURBHOASA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.34, ALogP 6.51, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2cccc(O)c2)c1)c1ccccc1
InChIKey: WMPYMSPUYPATIJ-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.4, ALogP 3.49, HBA 3, HBD 3, PSA 75.35, QED 0.67
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)CCC3
InChIKey: YIFYPSOXBLAHDB-OAHLLOKOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 492.51, ALogP 4.91, HBA 6, HBD 1, PSA 97.89, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: CSHUTMOBESIZLB-JSJNYSNDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 528.64, ALogP 1.27, HBA 11, HBD 3, PSA 161.38, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cccc(-c3ccccc3)c2)cc(OC)c1CN[C@](C)(CO)C(=O)O
InChIKey: MHERTWRNBUTCFM-DBQZHCBRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 to 24 hrs by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.53, ALogP 4.47, HBA 5, HBD 3, PSA 88.02, QED 0.4
Compound (SMILES): NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UZYOYWPXHATSOJ-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 976.28, ALogP 7.06, HBA 7, HBD 5, PSA 183.04, QED 0.05
Compound (SMILES): CC(C)OC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1OCc1cccnc1
InChIKey: YKEIYDYDPAMUPJ-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 698.01, ALogP 6.5, HBA 9, HBD 2, PSA 108.37, QED 0.15
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](OC(=O)OCc1ccccc1)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: KEXNDBLAKCVKHG-AHXFAESDSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.51, ALogP 3.39, HBA 10, HBD 2, PSA 141.12, QED 0.46
Compound (SMILES): [N-]=[N+]=NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LOUJUFOIAGUBJZ-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1060.31
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OC(CO)CO)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: UBPMFDHRGACICG-YVCBRDFCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 632.7, ALogP 0.13, HBA 14, HBD 5, PSA 228.14, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIKey: UNKOKUNFRCIYFW-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.43, ALogP 4.33, HBA 7, HBD 3, PSA 105.07, QED 0.46
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)NC(CN)c3cccc(O)c3)c2)c1.Cl
InChIKey: SCSJIWMERXBQGP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.46, ALogP 3.89, HBA 4, HBD 3, PSA 84.58, QED 0.58
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc5nnn(C(C)C)c5c4)n3)cc21
InChIKey: CZXZJRKJVDKIRZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.62, ALogP 3.79, HBA 10, HBD 1, PSA 110.53, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: UYGZIOFKGWBQOL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 357.41, ALogP 4.9, HBA 4, HBD 1, PSA 53.68, QED 0.57