lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NCC3CNC3)cc12
InChIKey: KNTBZGLPJNNMGH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.32, ALogP -0.04, HBA 6, HBD 3, PSA 77.99, QED 0.73
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NCC3CCNC3)cc12
InChIKey: JZSOEZZLRQUPKB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 0.35, HBA 6, HBD 3, PSA 77.99, QED 0.75
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NCC3CCNCC3)cc12
InChIKey: UCGLXXXJSFDVLH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 315.38, ALogP 0.74, HBA 6, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): CC(N)CNc1ccc2c(c1)N1CC(=O)NN=C1CO2
InChIKey: VLWZLCKYWYQQEA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 275.31, ALogP 0.09, HBA 6, HBD 3, PSA 91.98, QED 0.73
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)N1CC(=O)NN=C1CO2
InChIKey: CWOSAAFOBOGDIP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 303.32, ALogP -0.17, HBA 6, HBD 2, PSA 86.27, QED 0.81
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC(=O)C3CNC3)cc12
InChIKey: ASHFYOXZMVRNTM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.31, ALogP -0.51, HBA 6, HBD 3, PSA 95.06, QED 0.68
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC(=O)C3CCNC3)cc12
InChIKey: QEDYWIQHMHMSCN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 315.33, ALogP -0.12, HBA 6, HBD 3, PSA 95.06, QED 0.71
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC(=O)C3CCNCC3)cc12
InChIKey: IANOBBKWTOMOAJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.36, ALogP 0.27, HBA 6, HBD 3, PSA 95.06, QED 0.72
Compound (SMILES): CN1CCC(C(=O)Nc2ccc3c(c2)N2CC(=O)NN=C2CO3)CC1
InChIKey: BYRCCHONQYPNFY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.39, ALogP 0.61, HBA 6, HBD 2, PSA 86.27, QED 0.82
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC(=O)CC3CCNCC3)cc12
InChIKey: LHLPPJQAYFINNF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.39, ALogP 0.66, HBA 6, HBD 3, PSA 95.06, QED 0.75
Compound (SMILES): CC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIKey: UKQHCHGIDQFJIR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 287.32, ALogP 0.1, HBA 6, HBD 3, PSA 77.99, QED 0.72
Compound (SMILES): CCC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIKey: AWPADHROBZIQEE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.35, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.76
Compound (SMILES): O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1C1CC1
InChIKey: PFJUOWVMQUAMDQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.76
Compound (SMILES): O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1c1ccccc1
InChIKey: ZVYUSQAOJILKNG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.39, ALogP 1.45, HBA 6, HBD 3, PSA 77.99, QED 0.78
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIKey: YWULJUISHNTGOC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): CC1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21
InChIKey: QHQLQDMBLMLIEA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.31, ALogP 0.24, HBA 6, HBD 3, PSA 77.99, QED 0.73
Compound (SMILES): CC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIKey: DSRVSVZSWXAEBP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.4, ALogP 1.22, HBA 6, HBD 3, PSA 77.99, QED 0.78
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(OC4CNC4)cc3N21
InChIKey: ABMRKQBDPAIZPT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.3, ALogP 1.09, HBA 6, HBD 2, PSA 75.19, QED 0.83
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(CC4CNC4)cc3N21
InChIKey: PCJAWCHEJIWAOI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.33, ALogP 1.5, HBA 5, HBD 2, PSA 65.96, QED 0.84
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIKey: YWULJUISHNTGOC-SECBINFHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2
InChIKey: YWULJUISHNTGOC-VIFPVBQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIKey: MGOWCBLZKRMJBQ-GFCCVEGCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.42, ALogP 1.77, HBA 6, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIKey: MGOWCBLZKRMJBQ-LBPRGKRZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.42, ALogP 1.77, HBA 6, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-SSDOTTSWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-ZETCQYMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: OEXMVPQZPJUYJS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.24, ALogP 4.65, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnc2)cc1
InChIKey: NKIMJYSKZPFJFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.5, ALogP 5.37, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Cc1cnc(-c2ccccc2C2CCC2)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: MNNNIKGTZLITAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.5, ALogP 4.91, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NC(C)(C)c1ccc(-n2ccnn2)cc1
InChIKey: OALUVRRCKYSYHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.54, ALogP 5.5, HBA 6, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])C(c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H]
InChIKey: VUIRVWPJNKZOSS-WFGJKAKNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H]
InChIKey: VUIRVWPJNKZOSS-JXVLEPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NC(C)(C)c2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H]
InChIKey: OALUVRRCKYSYHZ-WFBMWZOZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.54, ALogP 5.5, HBA 6, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): [2H]C([2H])(Nc1nc(-c2ccccc2C(C)C)ncc1C)c1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-DOBBINOXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): [2H]C([2H])(Nc1nc(-c2ccccc2C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ncc1C)c1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-QCXUFLGQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-HOTGVXAUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CCC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-CVEARBPZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-JKSUJKDBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): CN1C(=O)CCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: PLWFKMKFFURSPO-IRXDYDNUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.54, ALogP 2.61, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NCCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-CVEARBPZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): COc1ccc2nc3c(c(NCCNC4=CC(=O)c5ccccc5C4=O)c2c1)CCCC3
InChIKey: RKAZYMSLCDWTKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.5, ALogP 4.09, HBA 6, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC4=CC(=O)c5ccccc5C4=O)c2c1)CCCC3
InChIKey: JWBMWBOHEJZYOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.53, ALogP 4.48, HBA 6, HBD 2, PSA 80.32, QED 0.53
Compound (SMILES): O=C1C=C(NCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21
InChIKey: DVAUGKNGSJLBSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 397.48, ALogP 4.08, HBA 5, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): O=C1C=C(NCCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21
InChIKey: RTTSLBXGYIFCRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.51, ALogP 4.47, HBA 5, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=C1C=C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21
InChIKey: LPKPJMVPAYGIBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 431.92, ALogP 4.73, HBA 5, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): O=C1C=C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21
InChIKey: IKGNUTZEJZTSQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 445.95, ALogP 5.12, HBA 5, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): O=C1C(NCCNc2c3c(nc4ccccc24)CCCC3)=CC(=O)c2c(O)cccc21
InChIKey: KXOXQEQCKPBIQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 413.48, ALogP 3.78, HBA 6, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): O=C1C(NCCCNc2c3c(nc4ccccc24)CCCC3)=CC(=O)c2c(O)cccc21
InChIKey: KHNOMXGNYODHJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.5, ALogP 4.17, HBA 6, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): O=C1C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)=CC(=O)c2c(O)cccc21
InChIKey: QOYHHKMVCBONOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 447.92, ALogP 4.44, HBA 6, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): O=C1C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)=CC(=O)c2c(O)cccc21
InChIKey: CRTRSIPNSJNRTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 461.95, ALogP 4.83, HBA 6, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): COc1ccc2nc3c(c(NCCNC4=CC(=O)c5c(O)cccc5C4=O)c2c1)CCCC3
InChIKey: NUIGMEAFRDCLAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.5, ALogP 3.79, HBA 7, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC4=CC(=O)c5c(O)cccc5C4=O)c2c1)CCCC3
InChIKey: JNVJRXXMPRWOIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.53, ALogP 4.18, HBA 7, HBD 3, PSA 100.55, QED 0.46
Compound (SMILES): COc1ccc2nc3c(c(NCCNC4=C(Cl)C(=O)c5ccccc5C4=O)c2c1)CCCC3
InChIKey: LQSVZGFIJMJIJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.95, ALogP 4.65, HBA 6, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cccc(C2Nc3ccccc3NC3=C2C(=O)OC3)c1
InChIKey: RFMUVQXFILOQCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.41, ALogP 4.35, HBA 6, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(C)noc4C)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BSEDFDUBGPNTBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 433.51, ALogP 6.76, HBA 5, HBD 0, PSA 61.04, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccccn3c2N)cc1
InChIKey: YWHQRPRGTAYJHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.35, ALogP 3.86, HBA 5, HBD 1, PSA 69.35, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4c(C)noc4C)cc3)c(NCc3ccccc3)n2c1
InChIKey: KKSVRZKAQJSMDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.51, ALogP 6.19, HBA 5, HBD 1, PSA 55.36, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccc(Cl)cn3c2NCc2ccccc2)cc1
InChIKey: OYIXANXSWNGGMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 428.92, ALogP 6.54, HBA 5, HBD 1, PSA 55.36, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCc2ccccc2)cc1
InChIKey: DHWOSUQZAMZSDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 395.47, ALogP 5.28, HBA 6, HBD 1, PSA 68.25, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: ZGOMZKXUKCUXDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.5, ALogP 6.02, HBA 5, HBD 1, PSA 55.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(-c4c(C)noc4C)cc3)nc3ccccn23)cc1
InChIKey: SFPVLHMQNSBELQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 410.48, ALogP 6.03, HBA 6, HBD 1, PSA 64.59, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(-c4c(C)noc4C)cc3)nc3ccc(Cl)cn23)cc1
InChIKey: KIRJELQVHXFARE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 444.92, ALogP 6.68, HBA 6, HBD 1, PSA 64.59, QED 0.33
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(-c4c(C)noc4C)cc3)nc3cc(OC)ncn23)cc1
InChIKey: BHDYFGFFEITRNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.49, ALogP 5.43, HBA 8, HBD 1, PSA 86.71, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(-c4c(C)noc4C)cc3)nn3ccncc23)cc1
InChIKey: MRMJGDVOKLKFKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.47, ALogP 5.42, HBA 7, HBD 1, PSA 77.48, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2N[C@@H](C)c2ccccc2)cc1
InChIKey: ATBSLIIYZHREFU-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.49, ALogP 5.84, HBA 6, HBD 1, PSA 68.25, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)O)cc1
InChIKey: WPWMLDHTRMCTIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 3.16, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(-c3c(C)noc3C)cc2)nc2cnccn12
InChIKey: MIGPDXOBNHUZMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.43, ALogP 3.64, HBA 8, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)OC(C)(C)C)cc1
InChIKey: NYBAHKCREUBCQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.49, ALogP 4.42, HBA 8, HBD 1, PSA 94.55, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccccn3c2NC(C)(C)C)cc1
InChIKey: PYSNXKMCLSEZMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 360.46, ALogP 5.48, HBA 5, HBD 1, PSA 55.36, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccncn3c2NC(C)(C)C)cc1
InChIKey: KNHABRPOBUPNAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ncccn3c2NC(C)(C)C)cc1
InChIKey: UMDJSUBEFYONEL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1
InChIKey: YXPVTKHEWGXKEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal titration colorimetry
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccc(Cl)cn3c2NC(C)(C)C)cc1
InChIKey: MDVNXNTWSHHJQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.91, ALogP 6.14, HBA 5, HBD 1, PSA 55.36, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4c(C)noc4C)cc3)c(NC(C)(C)C)n2c1
InChIKey: CYIIUYPTRVXPEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 374.49, ALogP 5.79, HBA 5, HBD 1, PSA 55.36, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3c(C(F)(F)F)cccn3c2NC(C)(C)C)cc1
InChIKey: HNFVZDSPEJZZOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.46, ALogP 6.5, HBA 5, HBD 1, PSA 55.36, QED 0.4
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(-c4c(C)noc4C)cc3)c(NC(C)(C)C)n2c1
InChIKey: ASVSYFIZOORGAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.5, ALogP 5.27, HBA 7, HBD 1, PSA 81.66, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccc(C(=O)O)cn3c2NC(C)(C)C)cc1
InChIKey: CMLDKOAVOHETFN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.47, ALogP 5.18, HBA 6, HBD 2, PSA 92.66, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)C)cc1
InChIKey: BFARZRMRINHLBD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.42, ALogP 4.49, HBA 6, HBD 1, PSA 68.25, QED 0.59
Compound (SMILES): CCCCNc1c(-c2ccc(-c3c(C)noc3C)cc2)nc2cnccn12
InChIKey: WHUNFZTTZZAXKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cn1
InChIKey: HBYKTXMIAGEOAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 362.44, ALogP 4.27, HBA 7, HBD 1, PSA 81.14, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)nc1
InChIKey: DFKBVNMVHNPRLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.44, ALogP 4.27, HBA 7, HBD 1, PSA 81.14, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1F
InChIKey: SGIWWXKRVKXAFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.44, ALogP 5.02, HBA 6, HBD 1, PSA 68.25, QED 0.54
Compound (SMILES): COc1cc(-c2c(C)noc2C)ccc1-c1nc2cnccn2c1NC(C)(C)C
InChIKey: HFZWNIGHBLOREH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 391.48, ALogP 4.89, HBA 7, HBD 1, PSA 77.48, QED 0.53
Compound (SMILES): COc1cc(-c2c(C)noc2C)ccc1-c1nc2cnccn2c1NC(C)C
InChIKey: WYAGHSODSCYRRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.45, ALogP 4.5, HBA 7, HBD 1, PSA 77.48, QED 0.55
Compound (SMILES): Cc1cc2ncccc2nc1O
InChIKey: GVYRVQWUSVXCQM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): CCN1C(=O)CCc2cc(N)ccc21
InChIKey: JJLRYSSROUZRMM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 650000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 190.25, ALogP 1.57, HBA 2, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: ZNDAWHMDCROZJT-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 650000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 216.28, ALogP 1.96, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): Nc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: KANPBCGVSTVENC-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 236.28, ALogP 2.72, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1cccc(-c2nnc(-c3cccs3)o2)c1
InChIKey: UOBCYCUHLFBWCT-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 243.29, ALogP 3.05, HBA 5, HBD 1, PSA 64.94, QED 0.7
Compound (SMILES): Nc1ccccc1-c1nnc(-c2ccncc2)o1
InChIKey: UZFZCILKWNQMBU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 238.25, ALogP 2.38, HBA 5, HBD 1, PSA 77.83, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)C(C)C)sc2c1
InChIKey: QLWSXCAQOGUYQO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 250.32, ALogP 2.9, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CC(C)(C)c1csc(NC(=O)C2CCC2)n1
InChIKey: SLJWJTZPWRGGKR-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 238.36, ALogP 3.18, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC1(C)CNC(=O)c2sc(N)nc2C1
InChIKey: KRPZAWRISMXVDQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 211.29, ALogP 1.04, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): COc1ccc(CNCc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)cc1
InChIKey: JUVGDCHVZYAGCN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.07, HBA 6, HBD 3, PSA 89.05, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1
InChIKey: FBGUTWYBDNSQRY-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.58, ALogP 2.51, HBA 6, HBD 2, PSA 74.27, QED 0.39
Compound (SMILES): O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCN(CCn5ccnc5)CC4)cc3)cc2)CCOCC1
InChIKey: KRFHCIPQISWSHQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 543.67, ALogP 2.78, HBA 8, HBD 2, PSA 92.09, QED 0.24
Compound (SMILES): O=C(CN1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1)N1CCOCC1
InChIKey: WZUPLPUHNYXGNL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 576.69, ALogP 1.74, HBA 8, HBD 2, PSA 103.81, QED 0.28
Compound (SMILES): O=C(NO)C1(CSc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1
InChIKey: SZNVEWIDSITSHN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.6, ALogP 3.31, HBA 6, HBD 2, PSA 71.03, QED 0.29
Compound (SMILES): O=C(NO)C1(C[S+]([O-])c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1
InChIKey: NUBIFODTFFUFEI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.6, ALogP 2.33, HBA 6, HBD 2, PSA 94.09, QED 0.28
Compound (SMILES): O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCC(O)CC1
InChIKey: VTBIHJZAQLMWMR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 464.56, ALogP 2.72, HBA 6, HBD 3, PSA 91.26, QED 0.35
Compound (SMILES): COC1CCC(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)(C(=O)NO)CC1
InChIKey: YTSJDLICZDAJGP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.59, ALogP 3.38, HBA 6, HBD 2, PSA 80.26, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PFSNIQDNVQKULM-TUFLPTIASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 652.82, ALogP -1.01, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QNGSZDJLWYVTQN-MLCQCVOFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 661.83, ALogP -0.31, HBA 10, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BSCYVKJQDUSMFJ-CQJMVLFOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 710.86, ALogP 0.58, HBA 9, HBD 9, PSA 267.14, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: CFSDWWHMXFUPKB-ZJZGAYNASA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 686.84, ALogP -0.81, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: KJLKBVQGEXTILS-CQJMVLFOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 671.87, ALogP 0.97, HBA 9, HBD 8, PSA 234.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RETMNWIAJUVWLF-MUGJNUQGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 680.84, ALogP -1.88, HBA 10, HBD 11, PSA 313.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LNFLFMVSXZPRHU-XSLAGTTESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 611.73, ALogP -2.15, HBA 10, HBD 9, PSA 271.58, QED 0.04