lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIKey: MGOWCBLZKRMJBQ-GFCCVEGCSA-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 = 49 nM (pChEMBL 7.309999942779541)
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 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 = 760 nM (pChEMBL 6.119999885559082)
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 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 = 49 nM (pChEMBL 7.309999942779541)
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 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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-HOTGVXAUSA-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 = 6 nM (pChEMBL 8.220000267028809)
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: 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 = 10 nM (pChEMBL 8)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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: 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 = 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.95, ALogP 4.65, HBA 6, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1
InChIKey: YXPVTKHEWGXKEY-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to TAF1 (unknown origin) by bromodomain displacement assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: ZNDAWHMDCROZJT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 216.28, ALogP 1.96, HBA 2, HBD 1, PSA 46.33, QED 0.73
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: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase 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 = 10.4 nM (pChEMBL 7.980000019073486)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 611.73, ALogP -2.15, HBA 10, HBD 9, PSA 271.58, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DIOWGKUHSWDAQR-CMOCDZPBSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WKFXBFMYZUNDEO-FWEHEUNISA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 738.92, ALogP 0.58, HBA 9, HBD 11, PSA 285.95, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AGLYIVQPVAYVMN-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 611.77, ALogP -1.28, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CO)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: QCZLVVCFUACPGA-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 620.74, ALogP -1.45, HBA 10, HBD 9, PSA 257.17, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UNOVDKDICJRWRT-LJWNLINESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 710.91, ALogP 1.45, HBA 9, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: GWIRLHLNQLEUAV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 645.79, ALogP -1.09, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: ZRJSFZXXCBTZHR-MUGJNUQGSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 638.8, ALogP -1.4, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DVZQOTUGXDAQNJ-VJANTYMQSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 639.78, ALogP -2.15, HBA 10, HBD 11, PSA 290.39, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)[C@@H](C)O
InChIKey: VFNBZASFQVJNJZ-GVVDHYSOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 625.8, ALogP -0.9, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PHPJWSFXNNRMES-QORCZRPOSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 669.81, ALogP 0.31, HBA 9, HBD 9, PSA 244.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: CNVNITMLGKDQQY-CMOCDZPBSA-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
InChIKey: WZDRQXORFYIGGS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.43, ALogP 4.56, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): OCC1CCN(c2nccnc2O[C@@H]2CCN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGAKMINSYVWRSM-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2O[C@H]2CCN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGAKMINSYVWRSM-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChIKey: XGFSWMYPPVFYKP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.53, ALogP 3.28, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OCC1CCN(c2cnccc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: GTDZZKHHEBNCLB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.49, ALogP 3.11, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGQUPXYJXOSCNR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.54, ALogP 3.65, HBA 7, HBD 1, PSA 74.61, QED 0.51
Compound (SMILES): OCCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: XUVCZLMHKUZASK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VLSWVWPJONPXEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.45, ALogP 2.25, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): OC1CN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: DFBWPIINFRZPSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.39, ALogP 1.47, HBA 7, HBD 1, PSA 74.61, QED 0.76
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: MQVYXVOQZCEQOK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.45, ALogP 2.11, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCCCC4)C3)ccc2c1
InChIKey: UWKGGSRAFMSBPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.45, ALogP 3.28, HBA 6, HBD 0, PSA 54.38, QED 0.71
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCOCC4)C3)ccc2c1
InChIKey: BUIWTAXMJRFLGF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.42, ALogP 2.13, HBA 7, HBD 0, PSA 63.61, QED 0.7
Compound (SMILES): N#CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: WPJWGZGPTQYLIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.46, ALogP 3.03, HBA 7, HBD 0, PSA 78.17, QED 0.68
Compound (SMILES): NC(=O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: BHKIITDREWTNIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.47, ALogP 1.99, HBA 7, HBD 1, PSA 97.47, QED 0.69
Compound (SMILES): OCc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: BSOZGJQVWSJOFN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 384.44, ALogP 3.45, HBA 6, HBD 1, PSA 71.37, QED 0.57
Compound (SMILES): OCc1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIKey: IRRFOIIFAOGAQD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.44, ALogP 3.45, HBA 6, HBD 1, PSA 71.37, QED 0.57
Compound (SMILES): c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: UJACTAJNQKYLIS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 3.96, HBA 5, HBD 0, PSA 51.14, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: CJWNJKXMQMXRHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.47, ALogP 3.32, HBA 6, HBD 1, PSA 80.24, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: PLRDEWCZBWZINK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.45, ALogP 3.75, HBA 7, HBD 0, PSA 77.44, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: JYPQBQXJDLDDBI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.42, ALogP 3.83, HBA 6, HBD 0, PSA 74.93, QED 0.54
Compound (SMILES): c1cncc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIKey: QPGDCWWRPYPOEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 355.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.03, QED 0.56
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4ccncc4)C3)ccc2c1
InChIKey: VKNOCZDANUPCNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.03, QED 0.56
Compound (SMILES): Cc1ncccc1-c1nccnc1OC1CN(c2ccc3ccccc3n2)C1
InChIKey: DQWBOBVNNSWKPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cn1
InChIKey: SRWOEHAYBQHORG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): Cc1cc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)ccn1
InChIKey: XKOPXTBCWHMNPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4cccc5ncccc45)C3)ccc2c1
InChIKey: BUFRSVIEQJSSTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.46, ALogP 4.51, HBA 6, HBD 0, PSA 64.03, QED 0.44
Compound (SMILES): c1ccc2ncc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)cc2c1
InChIKey: WSVOFUATYQQXHS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 405.46, ALogP 4.51, HBA 6, HBD 0, PSA 64.03, QED 0.44
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4ccc5scnc5c4)C3)ccc2c1
InChIKey: RFCZNMOBMVGUBS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.49, ALogP 4.57, HBA 7, HBD 0, PSA 64.03, QED 0.43
Compound (SMILES): Nc1ncc2cc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)ccc2n1
InChIKey: YWLVSEKLYMROTP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.46, ALogP 3.48, HBA 8, HBD 1, PSA 102.94, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QHXMZSJCPZCMCR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.45, QED 0.67
Compound (SMILES): COC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: HXVJTXNDRKVWFB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.49, ALogP 3.24, HBA 7, HBD 0, PSA 80.68, QED 0.64
Compound (SMILES): CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VSJCZYGHEFDAJZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.55, ALogP 4.17, HBA 6, HBD 0, PSA 71.45, QED 0.46
Compound (SMILES): COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
InChIKey: GKQOINRSDGCLBX-SYCLOSHESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4A protease D168V mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 826.97, ALogP 6.99, HBA 11, HBD 4, PSA 204.01, QED 0.15
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: ZVARRCFGILXTMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.58, ALogP 1.71, HBA 9, HBD 0, PSA 106.34, QED 0.53
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)O)CCCCC2)nc2ccc(Cl)cc12
InChIKey: DXXJCGHFVLGJMM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 469.93, ALogP 4.48, HBA 6, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)nc2ccc(Cl)cc12
InChIKey: QRMVAUUKTYTTEN-INIZCTEOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.91, ALogP 4.2, HBA 6, HBD 2, PSA 110.64, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12
InChIKey: MIUILTGHMZTVGS-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 483.95, ALogP 4.73, HBA 6, HBD 2, PSA 110.64, QED 0.5
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)N(C)C)sc3c2)c1
InChIKey: NWTMMYFZUWONEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.4, ALogP 3.46, HBA 5, HBD 1, PSA 67.35, QED 0.8
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cncc(OC)c3)cc2s1
InChIKey: NRQJNWMHLPKGKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.4, ALogP 3.51, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCCN(C)C)sc3c2)c1
InChIKey: DLRVZLMCDLOVJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.49, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCC(=O)NCC(F)(F)F)sc3c2)c1
InChIKey: ZOLZIBOHJQMDHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.42, ALogP 3.17, HBA 6, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc3c2)c1
InChIKey: IIZVKFYZFQTGEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.45, ALogP 3.56, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4c[nH]cn4)sc3c2)c1
InChIKey: WZPLCQSBXZINOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.46, ALogP 3.45, HBA 6, HBD 3, PSA 104.82, QED 0.46
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4cn(C)cn4)sc3c2)c1
InChIKey: JLPXJIYPCJOCOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.49, ALogP 3.46, HBA 7, HBD 2, PSA 93.96, QED 0.51
Compound (SMILES): CCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIKey: LCMHSLJJLJYDPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIKey: VYPWROGLWNYKDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 436.54, ALogP 4.34, HBA 7, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4cncn4C)sc3c2)c1
InChIKey: LWEIOXGOXUSRJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.49, ALogP 3.46, HBA 7, HBD 2, PSA 93.96, QED 0.51
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCOc4ccccc4)sc3c2)c1
InChIKey: KNFODNKZMBNGHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.49, ALogP 4.57, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: HBJCTXQIDBQUKL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.88, ALogP 2.87, HBA 7, HBD 5, PSA 134.06, QED 0.39
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)ncc1Cl
InChIKey: USGJBEWPFUGSJX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.99, ALogP 4.58, HBA 8, HBD 5, PSA 146.37, QED 0.28
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CNC(=O)N3CCCC3)c2)ncc1Cl
InChIKey: WINJVTFORQNSNW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523, ALogP 3.72, HBA 7, HBD 5, PSA 140.38, QED 0.3
Compound (SMILES): O=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-HOTGVXAUSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: JTIATMCBWUQBGH-IRXDYDNUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1
InChIKey: PVOSRCQGYUSIRG-IRXDYDNUSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-GJZGRUSLSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-CABCVRRESA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-HUUCEWRRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): CN1C(=O)CC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: RRSOMHWPOGYOKM-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.51, ALogP 2.22, HBA 4, HBD 3, PSA 78.51, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-HOTGVXAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIKey: DTTIQSUWHKFPML-DLBZAZTESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.54, ALogP 2.53, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-ACRUOGEOSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-QHAWAJNXSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-HKBOAZHASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-PCCBWWKXSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26