lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](c1ncccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YKFHMVNLZCJNBT-JVOXNHGTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.44, ALogP 6.47, HBA 4, HBD 1, PSA 83.39, QED 0.39
Compound (SMILES): CC[C@@H](c1ccncc1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YQWBAIDBNDOTEM-VQKGGZGBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.45, ALogP 7.08, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC[C@@H](c1cccnc1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FYBDUDQVIFLRNC-VQKGGZGBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.45, ALogP 7.08, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CCC[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: RACLIYFAUNFBQY-SYBYNBCQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.48, ALogP 7.47, HBA 3, HBD 1, PSA 70.5, QED 0.33
Compound (SMILES): CC[C@@H](c1cccc(C)n1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JHXLHQAKIVJSCF-SYBYNBCQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.48, ALogP 7.39, HBA 3, HBD 1, PSA 70.5, QED 0.35
Compound (SMILES): CC[C@@H](c1cccc(Cl)n1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GJFWBOZSLJZUTC-PKZARACNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.89, ALogP 7.73, HBA 3, HBD 1, PSA 70.5, QED 0.31
Compound (SMILES): CC(C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BAKOCZVLYDLEAG-KJXAQDMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.36, ALogP 5.94, HBA 2, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: VXQMEGLYMWVBHB-UOLLFOIHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 991.34, ALogP 5.22, HBA 18, HBD 4, PSA 219.5, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
InChIKey: CALHFQHOBJNLIX-RSBYQUQBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 772.05, ALogP 5.03, HBA 14, HBD 3, PSA 174.38, QED 0.1
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)oc2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: SURPJLFAOFPPJO-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 1.84, HBA 7, HBD 1, PSA 101.08, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: DVYLRKDZWSHBKD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 2.71, HBA 5, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: CNLMBYPZGDUYJM-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.57, HBA 6, HBD 2, PSA 103.73, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: MQHAWRVUQAHXHW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.63, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=S)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: UCPVBZXFUMZZMU-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.51, ALogP 2.95, HBA 7, HBD 1, PSA 75.8, QED 0.71
Compound (SMILES): Cn1c(=O)c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: JMFONLSPFSQMSR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 0.94, HBA 8, HBD 1, PSA 109.94, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)c3ccccc3nc21
InChIKey: RULYAGZICRXLBV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ncnc21
InChIKey: FMKHFRGVEQUFSX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cccc21
InChIKey: NBRHWHDAXPAUCR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 2.19, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2cccc(C#N)c2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: HUKUQPYCQIHMSG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C#N)cc2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: XPRNENDCGIYDIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2Cl)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: PWZDGWJJGOKLAW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 1, PSA 69.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: FIIPNBJWYDYRBN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 1.85, HBA 6, HBD 1, PSA 69.08, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: BBTXEGSELBZBAA-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 2.24, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): Cn1c(=O)n(Cc2ccc3ccccc3c2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: QSXOCSQAIKLKHL-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC(N)C3)ccnc21
InChIKey: DCTPEGLNKBNHLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.8, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC[C@@H](N)C3)ccnc21
InChIKey: BOAKHZLGSZWTBV-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.19, HBA 7, HBD 1, PSA 92.87, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cccc3c2/C(=C/c2ccc[nH]2)C(=O)N3)cc1
InChIKey: PJRGXSUPMHCNGR-VBKFSLOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.41, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)cc1
InChIKey: SFDUIAVEVJVNFC-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 201.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.41, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: LBAGNMNWIAWTLK-WQRHYEAKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 402.41, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: TYANKAOAMQYNHL-BOPFTXTBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.38, ALogP 3.47, HBA 3, HBD 4, PSA 103.09, QED 0.53
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: OXLZSXPAMKADPP-YVLHZVERSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.83, ALogP 4.12, HBA 3, HBD 4, PSA 103.09, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: NRXNQPPMTQINNT-DHDCSXOGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.27, ALogP 4.78, HBA 3, HBD 4, PSA 103.09, QED 0.44
Compound (SMILES): O=C(NC(=O)c1ccccc1F)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: LNGFVQSWMPPJNE-YBEGLDIGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 390.37, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.51
Compound (SMILES): O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: KDWPUBYITSEYRS-YVLHZVERSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.38, ALogP 4.49, HBA 3, HBD 4, PSA 103.09, QED 0.45
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: TWGQOAACISTFEJ-DHDCSXOGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.83, ALogP 5.14, HBA 3, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: GRWHTQYXIXQUOB-WQRHYEAKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 386.41, ALogP 3.78, HBA 3, HBD 4, PSA 103.09, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIKey: UPGLQJPWOICJCU-GRSHGNNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 432.44, ALogP 3.49, HBA 5, HBD 4, PSA 121.55, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: GZAJLQWXDGQIMQ-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.45, ALogP 3.54, HBA 4, HBD 4, PSA 106.33, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: MUEJCYLSAWKRDN-WQRHYEAKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.47, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)cc1
InChIKey: UDQDNVAOSYKQON-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.46, ALogP 4.09, HBA 4, HBD 4, PSA 112.32, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(-c3ccccc3)c2C)cc1
InChIKey: YBPGMDPPGUEWCN-JLPGSUDCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.56, ALogP 5.76, HBA 4, HBD 4, PSA 112.32, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[nH]2)cc1
InChIKey: CRZHBTHNNBIEMX-YVLHZVERSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 3.18, HBA 5, HBD 5, PSA 149.62, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1
InChIKey: OFEKPPBEFBIIGB-JAIQZWGSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.5, ALogP 3.72, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: XTXMJKTXFRAXRP-BKUYFWCQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.53, ALogP 4.11, HBA 5, HBD 5, PSA 149.62, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cc1
InChIKey: BGVHRAAMOSNTDT-SXGWCWSVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.46, ALogP 3.93, HBA 5, HBD 5, PSA 149.62, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(CCC(=O)O)c2C)C(=O)N3)cc1
InChIKey: OADGTALDOUYOOQ-ODLFYWEKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.52, ALogP 4.25, HBA 5, HBD 5, PSA 149.62, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1
InChIKey: RVVGEXZEXCMBCG-YVLHZVERSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 492.46, ALogP 3.93, HBA 5, HBD 5, PSA 149.62, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c(F)c1
InChIKey: CIDVBRKDJFCKQF-NDENLUEZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.52, ALogP 4.25, HBA 5, HBD 5, PSA 149.62, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)c(F)c1
InChIKey: ORAPIBKWDRGVHK-NVNXTCNLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.45, ALogP 4.07, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(CCC(=O)O)c2C)C(=O)N3)c(F)c1
InChIKey: ZCFACOLFKNPRTA-ZDLGFXPLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.51, ALogP 4.39, HBA 5, HBD 5, PSA 149.62, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: LGEYBURVRYEVGH-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.52, ALogP 4.41, HBA 6, HBD 4, PSA 138.62, QED 0.28
Compound (SMILES): CCOC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: GWIZIRXGBNOCGL-HMAPJEAMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 217.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.57, ALogP 4.73, HBA 6, HBD 4, PSA 138.62, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)c(F)c1
InChIKey: JPVDLJBFYICXBH-JCMHNJIXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 574.61, ALogP 3.62, HBA 6, HBD 4, PSA 135.87, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)N3CCN(C)CC3)c2C)c(F)c1
InChIKey: ATZVMUKUKXZZAJ-UQQQWYQISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 602.67, ALogP 3.94, HBA 6, HBD 4, PSA 135.87, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)N3CCOCC3)c2C)c(F)c1
InChIKey: SZJNVWAZUIGEQD-STZFKDTASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 561.57, ALogP 3.71, HBA 6, HBD 4, PSA 141.86, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)N3CCOCC3)c2C)c(F)c1
InChIKey: JWFVSAJXAAUKIH-JLPGSUDCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 589.62, ALogP 4.03, HBA 6, HBD 4, PSA 141.86, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN(C)C)c2C)c(F)c1
InChIKey: TVBBUHNPXVGJKW-STZFKDTASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 562.6, ALogP 3.53, HBA 6, HBD 5, PSA 144.66, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: ZEXUWQNOOJARPB-KQWNVCNZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 590.66, ALogP 4.31, HBA 6, HBD 5, PSA 144.66, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCCC(N)C3)ccnc21
InChIKey: MPCSCWHPTRXCLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCNCC3)ccnc21
InChIKey: WCZXSAJIDKPXNC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.06, HBA 7, HBD 1, PSA 78.88, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(NC3CCNCC3)ccnc21
InChIKey: QHVXJZHNALHAGF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.82, HBA 7, HBD 2, PSA 87.67, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCNCC3)ccnc21
InChIKey: GXURFLUYOJJMSK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.45, HBA 7, HBD 1, PSA 78.88, QED 0.76
Compound (SMILES): CN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: UNVQNTMANWDDQU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.84, HBA 7, HBD 1, PSA 78.88, QED 0.75
Compound (SMILES): CC(=O)N[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: APXBKBRLYLFTQV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 1.76, HBA 7, HBD 1, PSA 95.95, QED 0.71
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): COc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: KMTXUCDHWUCRBQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.59, HBA 8, HBD 1, PSA 102.1, QED 0.72
Compound (SMILES): Cc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: UWSKGQJKQNVRJZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.89, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): CCc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: GDANEKJQBXXOPO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.14, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(F)(F)F)nc21
InChIKey: OODGMAKCVYTGIS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.43, ALogP 2.6, HBA 7, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(CO)nc21
InChIKey: BBYUICWKZFLZAS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.07, HBA 8, HBD 2, PSA 113.1, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(N)=O)nc21
InChIKey: BQOJIRWQPFSUPJ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 0.68, HBA 8, HBD 2, PSA 135.96, QED 0.66
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(=O)O)nc21
InChIKey: ZVZUDIMHORQBQW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 1.28, HBA 8, HBD 2, PSA 130.17, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCCC3)nc21
InChIKey: UIPDNINCKXGFDG-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 2.18, HBA 8, HBD 1, PSA 96.11, QED 0.68
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCOCC3)nc21
InChIKey: XKROIMRMBZMQNV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 1.42, HBA 9, HBD 1, PSA 105.34, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: WXOLYDSJRBVRNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.52, ALogP 3.14, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: YMQODOBTBXGCMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.54, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIKey: OMPXEPXCJVGECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.54, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1
InChIKey: OHYHMHNDZNPIQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: NOBRUDKIZKWPKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 3.15, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1
InChIKey: VZXCJTVGCMTSHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 2.91, HBA 5, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: OIIQBSHHISGYJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 1.86, HBA 4, HBD 1, PSA 86.37, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1
InChIKey: FANIRWMNZIQJJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.57, ALogP 3.51, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIKey: BBPNTZCVYYNEIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 2.74, HBA 5, HBD 0, PSA 83.72, QED 0.74
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: WVTXPGDWUUFZFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 3.55, HBA 4, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1
InChIKey: NZBQIRBBHQQEPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 2.53, HBA 4, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: XVBRSNPDQOGDFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 2.53, HBA 4, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1
InChIKey: MEYDUJYQCOBMCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 2.53, HBA 4, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1
InChIKey: YIMIFQDTOTUYQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 3.68, HBA 4, HBD 0, PSA 70.58, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1
InChIKey: SJYBXNZEZOFQAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.54, ALogP 3.88, HBA 4, HBD 0, PSA 70.83, QED 0.6