lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-QXDHOACBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-YVHQNKTRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-ZGSWEVDFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-WOXDTIJASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-YSLHKSLUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 841.98, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: APDSVLDZPYXCHU-XDIGFQIYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 856.01, ALogP 0.37, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: APDSVLDZPYXCHU-RTMXLORFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 856.01, ALogP 0.37, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: WSWLJEZTJGKSNF-ZTTXAYQISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 870.04, ALogP 0.76, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-ZIUUJSQJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 813.93, ALogP -0.8, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-YTRKHUOHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 813.93, ALogP -0.8, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-IIZANFQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.96, ALogP -0.41, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-RULDIGERSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 827.96, ALogP -0.41, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: OIOBHNMERCGTHT-QKUYTOGTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(N)=O)C(N)=O
InChIKey: TYNBXRQKWGGDOB-ZIUUJSQJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 784.94, ALogP -0.33, HBA 9, HBD 8, PSA 272.22, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)NO)C(N)=O
InChIKey: MFNKCBOJHDRHGZ-ZIUUJSQJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 800.94, ALogP -0.31, HBA 10, HBD 9, PSA 278.46, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)NN)C(N)=O
InChIKey: SMDNRWDYHWKWQN-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 799.95, ALogP -0.83, HBA 10, HBD 9, PSA 284.25, QED 0.04
Compound (SMILES): COC(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: MRYARPAVKVJRIQ-IIZANFQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.96, ALogP -0.71, HBA 11, HBD 7, PSA 272.5, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C(N)=O)C(N)=O
InChIKey: QYDSORXFXXYJLP-ZIUUJSQJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 812.95, ALogP -1.4, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NS(N)(=O)=O)C(N)=O
InChIKey: CWLPXUUOUGRHNX-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 820.99, ALogP -1.21, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: KIYNTKFCUBRFFL-JVOKQKOTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: PQJCJIKKBZHUDU-KTRIDVBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: BRBCOYNWJJJKKZ-JVOKQKOTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: BDTMXTRMULBLTI-KTRIDVBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ABMHQQPJRALZGO-XXFVLIKZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.01, ALogP 3.41, HBA 16, HBD 3, PSA 216.47, QED 0.14
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: XXPWKXZGLGLXQS-GPCVZFJPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 868.04, ALogP 3.8, HBA 16, HBD 3, PSA 216.47, QED 0.13
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: DMSLFIJGPOWLSK-XDVDDQMGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 882.07, ALogP 4.19, HBA 16, HBD 3, PSA 216.47, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: FKHNMNWBPAXPPJ-PTYUARBXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 896.1, ALogP 4.58, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZEYIZECLDRGABH-JVOKQKOTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: SVPPYXRDCMLVCS-KTRIDVBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CCOP1(=O)CCCC(C(=O)OC)=C(C)O1
InChIKey: OMPKNKOTSKEQOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 248.21, ALogP 2.47, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): CCOP1(=O)OC(C)=C(C(=O)OC)CCC1(F)F
InChIKey: DMRQXDIJZIESEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.19, ALogP 3.07, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): COP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1
InChIKey: IEEPPPIAKVRUBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 278.24, ALogP 2.79, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)OCC1
InChIKey: MSAIAIIQMNXQKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 236.16, ALogP 1.62, HBA 6, HBD 0, PSA 71.06, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: ZXCABQMRPVVKSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by Kinase-Glo Luminescent assay
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 584.6, ALogP 5.98, HBA 6, HBD 2, PSA 104.45, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to EphA2-Fc receptor (unknown origin) treated for 90 secs by SPR analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HEPBSTCQMBJWNT-GVKUVPEFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated-ephrin-A1-Fc from EphA2-Fc receptor (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by Schild analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.78, ALogP 6.34, HBA 4, HBD 5, PSA 122.65, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-ZOOAIUBFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12
InChIKey: SPZPQRKTGHMKOS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 537.06, ALogP 7.82, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc12
InChIKey: CZVKLWAQRUDGMY-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 570.61, ALogP 8.18, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIKey: LETNSIWDILDIKU-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 544.7, ALogP 8.29, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12
InChIKey: NMFGWJBEPAMYHB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 558.72, ALogP 8.46, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIKey: AEWGUDVDOUFPTB-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 516.64, ALogP 7.47, HBA 3, HBD 2, PSA 71.33, QED 0.24
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIKey: ZVFXZTVFMARNCX-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 544.7, ALogP 8.29, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIKey: WKDKAVKAQXVFJV-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 558.72, ALogP 8.46, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12
InChIKey: LQAUHHSQKCNYRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.67, ALogP 7.73, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12
InChIKey: HUWYEWSRWXKTAX-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.67, ALogP 8.83, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(C)C)cc12
InChIKey: QJJCBPOUUSUGAD-BHVANESWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 572.75, ALogP 8.92, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)cc12
InChIKey: QWBMMUAFOHSGAA-BHVANESWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 570.73, ALogP 8.68, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1
InChIKey: RDCMWNANKKFTAL-BHVANESWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 586.78, ALogP 9.46, HBA 3, HBD 2, PSA 71.33, QED 0.16
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12
InChIKey: KDBITMBUICXATG-BHVANESWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 586.78, ALogP 9.31, HBA 3, HBD 2, PSA 71.33, QED 0.17
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3cccc(C(C)C)c3)cc12
InChIKey: QHPCWVZZRZXAAW-KDXMTYKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.79, ALogP 9.51, HBA 3, HBD 2, PSA 71.33, QED 0.16
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)NO)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GXYDLULYSCIKKT-WZPKHOIMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition of E2-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.68, ALogP 6.24, HBA 4, HBD 4, PSA 89.79, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)Nc4ccccc4N)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZBFIGLQDWMMMBL-LVQRKLQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition of E2-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.8, ALogP 7.96, HBA 4, HBD 4, PSA 95.58, QED 0.16
Compound (SMILES): CCCCN(O)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FNCKADBCRQFOPH-XEXYCPDTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition of E2-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.79, ALogP 7.75, HBA 4, HBD 3, PSA 81, QED 0.13
Compound (SMILES): CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)c1
InChIKey: JVMAHNUVIQGWMZ-XWIKPOQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition of E2-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 608.85, ALogP 7.15, HBA 6, HBD 4, PSA 110.1, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DVYWYLGUYGYLRO-APGVRMINSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 828.14, ALogP 6.67, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: KOYXUTSDUYAPIZ-NMUBOZGASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 763.27, ALogP 6.21, HBA 9, HBD 2, PSA 174.25, QED 0.13
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: YGOVDIIZWUZYKF-NMUBOZGASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 842.17, ALogP 6.98, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NNIQHJGGBLORQZ-APGVRMINSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 862.58, ALogP 7.32, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GOEQGNQJUPULCM-GDLZYMKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GOEQGNQJUPULCM-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 495.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VWNGTTNKRUNTFF-GDLZYMKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VWNGTTNKRUNTFF-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 293.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NGPSRLHASDZZFZ-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.68, ALogP 6.83, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NGPSRLHASDZZFZ-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.68, ALogP 6.83, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: INTREKWVCPCQBT-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 585.71, ALogP 6.31, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: INTREKWVCPCQBT-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 585.71, ALogP 6.31, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBMFHULPMXEBFF-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 545.68, ALogP 7.24, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBMFHULPMXEBFF-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 545.68, ALogP 7.24, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: KKYPOVJDPNCJMJ-NSCUHMNNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIKey: JEJGOUMQBLZUBF-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 316.73, ALogP 5.32, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cn1
InChIKey: PUXMLLCCWJFPSI-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.72, ALogP 3.64, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc[nH]1
InChIKey: QOOBGCYCMNPSOB-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.12, ALogP 3.81, HBA 1, HBD 1, PSA 32.86, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIKey: JJXUWBKQGUEEIM-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.23, ALogP 3.93, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc(Cl)s1
InChIKey: KABFSIJKSSCJLU-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 345.62, ALogP 5.2, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)s1
InChIKey: RWOGWBDZVMFWMV-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 325.2, ALogP 4.85, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)s2)c(O)c1
InChIKey: CKTZEBLIYXBHQG-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 294.76, ALogP 4.01, HBA 4, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1
InChIKey: NCBITTLTUMMJDO-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 2 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FUW6
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA2 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.34, ALogP 4.53, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JWQAIVZHKYHNTD-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 2 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FUW6
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA2 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.38, ALogP 5.31, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): Cc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KDHUMJSOJREBAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in human HepG2 cells after 20 hrs by luciferase reporter assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.37, ALogP 3.28, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human PAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human PAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3265.77
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C
InChIKey: KRQJBPDXDQZZBL-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.45, ALogP 3.29, HBA 8, HBD 2, PSA 135.79, QED 0.22
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C
InChIKey: ZRVNWWPMGBMFEJ-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.49, ALogP 3.08, HBA 8, HBD 2, PSA 135.79, QED 0.21
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: PYSIETOEJVGXJR-STZFKDTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.49, ALogP 3.41, HBA 8, HBD 2, PSA 135.79, QED 0.21
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: HUVDUDRRWQPAHM-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 494.48, ALogP 3.55, HBA 8, HBD 2, PSA 135.79, QED 0.2
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: HANIZLFJTXVSQH-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 506.51, ALogP 3.42, HBA 9, HBD 2, PSA 145.02, QED 0.18
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: CBXASTZRHLACSL-STZFKDTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 490.51, ALogP 3.97, HBA 8, HBD 2, PSA 135.79, QED 0.2
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: UWSFDWYFZIVLSP-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.5, ALogP 4.11, HBA 8, HBD 2, PSA 135.79, QED 0.19
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: XAGXOWPVBMHGEN-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.54, ALogP 3.98, HBA 9, HBD 2, PSA 145.02, QED 0.18