lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor VIIa (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as decrease in paracetamol formation using phenacetin as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin) by TR-FRET assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of EPHA1 (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor IXa (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using Ac-Gly-Ala-Lys(AMC) as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER5
Assay: Inhibition of ALK7 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 262.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human FLT4
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using ETDKacyl-Kmyr as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) by TR-FRET assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp technique
Measurement: IC50 = 20930 nM (pChEMBL 4.679999828338623)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin)
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACTR2B (unknown origin) by TR-FRET assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of ABCB1-mediated multidrug resistance in human A2780 ADR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1s (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3256 nM (pChEMBL 5.489999771118164)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance transfected in dog MDCK-II-BCRP cells assessed as increase in SN-38-mediated cytotoxicity incubated for 72 hrs in presence of SN-38 by MTT assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Granzyme A (SINGLE PROTEIN), Homo sapiens
UniProt: P12544
Assay: Inhibition of granzyme A (unknown origin)
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T3U5
Assay: Reversal of ABCC10 (unknown origin) -mediated multidrug resistance transfected in human HEK293 MRP7 cells assessed as increase in paclitaxel-mediated cytotoxicity incubated for 68 hrs in presence of paclitaxel by MTT assay
Measurement: EC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Granzyme K (SINGLE PROTEIN), Homo sapiens
UniProt: P49863
Assay: Inhibition of granzyme K (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of Matriptase (unknown origin)
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Inhibition of prostasin (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Serine protease 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQR3
Assay: Inhibition of marapsin (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): COc1cncc(-n2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)cn2)c1
InChIKey: KIBHULUDCRHKAV-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.6, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CCCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: MVRDCAUTUWUHGW-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.59, ALogP 3.17, HBA 9, HBD 2, PSA 109.67, QED 0.42
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: MFABDPDCCCZHLI-AOHZBQACSA-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) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.56, ALogP 3.64, HBA 7, HBD 3, PSA 110.14, QED 0.42
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: IQUGZNGFZOOMEM-WSZKRTDOSA-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) by HTRF assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 595.1, ALogP 7.33, HBA 6, HBD 2, PSA 100.81, QED 0.2
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: AWTOAOKCYYKDNJ-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 466.58, ALogP 2.22, HBA 7, HBD 3, PSA 95.95, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: JGLROOXJBBZBER-PTPQLBPHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1270.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CKRZVJBMHKIOEW-ZMQZSZRISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1202.38
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCCO)cc1Cl
InChIKey: RGRRULCCECRJRV-IHLOFXLRSA-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) by HTRF assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.08, ALogP 7.12, HBA 4, HBD 2, PSA 65.28, QED 0.22
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](CNC5CCC5)C4)nn3)nn2)c1
InChIKey: BRQZMSPYAMEBPO-KRWDZBQOSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.55, ALogP 2.55, HBA 9, HBD 1, PSA 93.88, QED 0.58
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@H]3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: VLATUPQLJRWQGW-IBGZPJMESA-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCN(C(C)C)CC1
InChIKey: CQYJSJVANVKWLD-QGZVFWFLSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.62, ALogP 6.03, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)Nc1ccccc1N
InChIKey: RLDREZAZBQKKHP-UHFFFAOYSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.64, ALogP 6.21, HBA 5, HBD 3, PSA 89.27, QED 0.17
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: DIWAJQNYTVAWMY-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 285.43, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccn[nH]3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SZTAFZFGXHZKDK-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): C=CC(=O)NC12CC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)(C1)C2
InChIKey: QKNGNCJJWMJTIK-IPPDQLOFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.86, ALogP 1.38, HBA 6, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)C(C)(C)C)cc1
InChIKey: OLAGZWUBPYQCBR-JSKJCRAUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using Oligo ssRNA as substrate incubated for 20 min by Hotspot RNA methyltransferase assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1054.37
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: FRMXGBIRYSFFIW-ZLNRFVROSA-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) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.52, ALogP 3.54, HBA 6, HBD 3, PSA 100.91, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1nnn[nH]1
InChIKey: DYKOLBCQMNZERQ-NEWJYFPISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.62, ALogP 2.55, HBA 6, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCC(O)C3)n2)C1
InChIKey: MDCLEARWJFOWMM-ILPYMAIGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.7, ALogP 2.4, HBA 11, HBD 2, PSA 127.66, QED 0.57
Compound (SMILES): C#CCCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: KDFRELPSMAGELJ-LHEWISCISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 820.86, ALogP 7.05, HBA 9, HBD 7, PSA 236.05, QED 0.04
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XMQZNNZJDHILHJ-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 substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.65, ALogP 5.85, HBA 7, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccc(C#N)cc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: CMRRNHRNYJJHET-KBTGMKBMSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): COc1ccccc1[C@@H]1N[C@]2(C(C)C)CC=C(C)C1C2
InChIKey: OPZRRPIWSZELOB-XSRYCBBQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: VVAIDPMHFTUECS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.88, ALogP 2.71, HBA 7, HBD 1, PSA 111.14, QED 0.55
Compound (SMILES): CCC1(CC)CNC(=O)c2ccc(-c3ccnc(N[C@H]4CC[C@H](NCCOC)CC4)n3)cc21
InChIKey: AFSJLHPHODWKEZ-MXVIHJGJSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.62, ALogP 3.9, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: BOCOJTBDLONOHJ-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 241.38, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n(C)n1
InChIKey: QNRIYHGGOHONAY-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2N[C@]3(C(C)C)CC=C(C)C2C3)cc1
InChIKey: JMQAXOUBQCDULQ-UQJFVLDMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: QDAHFYYTBADJGP-HHHXNRCGSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.64, ALogP 5.73, HBA 6, HBD 3, PSA 98.5, QED 0.22
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)Nc1ccccc1N
InChIKey: NFEGIESZGIGTMA-UHFFFAOYSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.69, ALogP 6.99, HBA 5, HBD 3, PSA 89.27, QED 0.13
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GABDOHUBRJHSHJ-BJKOFHAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.58, ALogP 2.16, HBA 8, HBD 4, PSA 113.33, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-KFHHBHFISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2186.55
Compound (SMILES): COc1ccc(COc2cc([C@H]3C[C@@H]3c3cccc(-c4ccccc4)c3C)c(Cl)cc2CN[C@@H](C)C(=O)O)cc1
InChIKey: PIVOGYWPRQUSRX-KBTGMKBMSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.1, ALogP 7.74, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: XDWPFLPGCPKHJE-VWZYQOTDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2030.46
Compound (SMILES): CCC1=[N+](C)[C@H](C)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: BPRAIZNGRFMFPK-PKLMIRHRSA-M
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 4.26, HBA 0, HBD 0, PSA 3.01, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIKey: RMBVHLCFYXLHGP-STWLZBDKSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.59, ALogP 3.1, HBA 5, HBD 4, PSA 108.56, QED 0.47
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TYZVMHFDXSYFMT-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(O)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: MNUPOEIAPAJILM-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.49, ALogP 1.9, HBA 6, HBD 4, PSA 97.72, QED 0.57
Compound (SMILES): CC#CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GZFWHZRGBUJPRA-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.9, ALogP 1.53, HBA 8, HBD 1, PSA 96.37, QED 0.73
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCCC(NCC5CCC5)C4=O)nn3)nn2)c1
InChIKey: KJKKVPAMMHRLND-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 2.07, HBA 9, HBD 1, PSA 110.95, QED 0.56
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CO3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: GMDYVESEOFWPNE-ROUUACIJSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCNC(C)=O
InChIKey: FHEAEHQWSLVNBC-RPBOFIJWSA-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) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.6, ALogP 4.33, HBA 6, HBD 2, PSA 81.71, QED 0.44
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIKey: SNSGGCFOVTXDBT-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.51, ALogP 3.41, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)c(C)c1
InChIKey: FNQRGODLNVJHMU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 4.96, HBA 4, HBD 1, PSA 66.32, QED 0.62
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CCCN)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FXEGFAUDGBGMLF-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 811.85, ALogP 5.98, HBA 10, HBD 8, PSA 262.07, QED 0.06
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-UHFFFAOYSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)CC(=O)Nc1ccccc1N
InChIKey: PWGLCFRMYGCXCL-UHFFFAOYSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.67, ALogP 6.12, HBA 6, HBD 3, PSA 98.5, QED 0.2
Compound (SMILES): CC(n1cc(-c2cncc(-n3cccn3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: VEMQXBIKFUWAIM-GWQXNCQPSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.62, ALogP 3.11, HBA 10, HBD 1, PSA 98.69, QED 0.4
Compound (SMILES): CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAHXBUXBMVKFHR-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.4, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3c[nH]cn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: NETLBLZKAAXPDW-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1387.76
Compound (SMILES): CCC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: DQZAORDDHIOIHY-GDLZYMKVSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 524.67, ALogP 6.12, HBA 6, HBD 3, PSA 98.5, QED 0.19
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1.Cl
InChIKey: UXFCXEVFBMNXML-RSAXXLAASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 434.92, ALogP 4.63, HBA 4, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): COc1cc(N(C(C)=O)c2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: YSPCRHYYNGWCFO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.48, ALogP 6.37, HBA 7, HBD 0, PSA 87.92, QED 0.28
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(C)(C)C)cc2)cc1
InChIKey: FWBHYLWWBHKSOA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 4.38, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: AWTOAOKCYYKDNJ-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.58, ALogP 2.22, HBA 7, HBD 3, PSA 95.95, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccn[nH]3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SZTAFZFGXHZKDK-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36