lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: AUCLAHKYXYWIBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 receptor expressed in CHO-K1 cells assessed as isoproterenol-induced cAMP level by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 receptor expressed in CHO-K1 cells assessed as isoproterenol-induced cAMP level by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.15
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: GDRXLAIJWQVPDS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 539.46, ALogP 8.99, HBA 3, HBD 1, PSA 47.02, QED 0.21
Compound (SMILES): Clc1ccc(Cn2c(-c3c[nH]c4cc(Cl)ccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: CMHGPSWEIRTQBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 467.4, ALogP 8.81, HBA 1, HBD 1, PSA 20.72, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: FPPZGLSYXNOAJE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 573.91, ALogP 9.64, HBA 3, HBD 1, PSA 47.02, QED 0.2
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: ZRXQTBRFBXPOJD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 557.45, ALogP 9.13, HBA 3, HBD 1, PSA 47.02, QED 0.21
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: BCVQFRDWOARAGY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 511.41, ALogP 8.51, HBA 2, HBD 2, PSA 58.02, QED 0.24
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LVIYPTZKDQNSNO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.4, ALogP 8.65, HBA 2, HBD 2, PSA 58.02, QED 0.23
Compound (SMILES): O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: JGZBGIYKXKIGEC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competition binding affinity to MDM2 (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 623.58, ALogP 7.87, HBA 4, HBD 2, PSA 62.29, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HNIKUYRVLDOWPO-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 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 881.02, ALogP 0.46, HBA 10, HBD 9, PSA 299.29, 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-STVCLKQXSA-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 > 10000 nM (pChEMBL 5)
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](CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: UUJIIWIIGJTFLK-KEOOTSPTSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 809.9, ALogP -1.79, HBA 11, HBD 9, PSA 320.8, 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](N)CC(=O)O)C(N)=O
InChIKey: AROLDLHQISJYPT-HPMAGDRPSA-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 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 857, ALogP -1.08, HBA 11, HBD 9, PSA 309.52, 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-FSJACQRISA-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 = 0.031 nM (pChEMBL 10.510000228881836)
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-DULINDOHSA-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 = 0.024 nM (pChEMBL 10.619999885559082)
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-CVUOCSEZSA-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 = 7.7 nM (pChEMBL 8.109999656677246)
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-SWHLWKPMSA-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 = 0.018 nM (pChEMBL 10.739999771118164)
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)[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: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
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: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
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: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
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: Agonist activity at human NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 9.9 nM (pChEMBL 8)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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: 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 = 0.43 nM (pChEMBL 9.369999885559082)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
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: 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 = 1.4 nM (pChEMBL 8.850000381469727)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 10 nM (pChEMBL 8)
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: 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 = 34 nM (pChEMBL 7.46999979019165)
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: 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 = 4.1 nM (pChEMBL 8.390000343322754)
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: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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: 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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 820.99, ALogP -1.21, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): O=C(O)COc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: GRLFUKBOHMXTIW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA (60 to 206 residues) using Abz-LPETG-Dap(Dnp)-NH2 as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 320.35, ALogP 3.84, HBA 4, HBD 3, PSA 70.59, QED 0.68
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
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 6
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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 6
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 6
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 6
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 236.16, ALogP 1.62, HBA 6, HBD 0, PSA 71.06, QED 0.54
Compound (SMILES): Cn1nccc1-c1ccc2ncc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)c2c1
InChIKey: OYRHGTYYGXVEDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.48, ALogP 4.28, HBA 6, HBD 2, PSA 109.62, QED 0.51
Compound (SMILES): CC(C)(C#N)c1ccc(Nc2c(C(N)=O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
InChIKey: WITZHCKXXKXEFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.54, ALogP 6.09, HBA 5, HBD 2, PSA 104.69, QED 0.33
Compound (SMILES): CNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C(C)(C)C#N)cc1
InChIKey: QIRUTXLOOVKAMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 471.56, ALogP 6.35, HBA 5, HBD 2, PSA 90.7, QED 0.31
Compound (SMILES): CC(C)(C#N)c1ccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc(N)nc4)cc23)cc1
InChIKey: DYCKTQWMOQBKIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 4.52, HBA 6, HBD 3, PSA 130.71, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2ccc(-c3ccc(N)nc3)cc2c1Nc1ccc(C(C)(C)C#N)cc1
InChIKey: JYAPCHNVVUXMSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.52, ALogP 4.78, HBA 6, HBD 3, PSA 116.72, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(C(C)(C)C#N)cc4)c3c2)cn1
InChIKey: GWPOZQLIMXIBJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.5, ALogP 4.95, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): NC(=O)c1cnc2ccc(-c3ccc(N)nc3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: LHVYWOKFKJOYJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.4, ALogP 4.74, HBA 5, HBD 3, PSA 106.92, QED 0.44
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: PCUVGYDBISRFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.44, ALogP 6.31, HBA 4, HBD 2, PSA 80.9, QED 0.33
Compound (SMILES): Cl.NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: HHZIEIHPROHCFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.57, ALogP 5.72, HBA 6, HBD 3, PSA 96.17, QED 0.26
Compound (SMILES): CNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIKey: HNVJNSWNDSIIMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 556.59, ALogP 5.98, HBA 6, HBD 3, PSA 82.18, QED 0.25
Compound (SMILES): Cl.O=C(NC1CC1)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: GOXVMUALULVKRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.63, ALogP 6.51, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1.Cl
InChIKey: ZWCLRBNMZYTCCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.53, ALogP 4.58, HBA 7, HBD 3, PSA 105.4, QED 0.34
Compound (SMILES): Cn1nccc1-c1ccc2ncc(C(N)=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1
InChIKey: FGGHDALSMPSXGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 573.6, ALogP 3.58, HBA 8, HBD 2, PSA 126.45, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: ZXCABQMRPVVKSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.6, ALogP 5.98, HBA 6, HBD 2, PSA 104.45, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: VUAMAALAYOUVOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 620.66, ALogP 5.39, HBA 7, HBD 2, PSA 121.52, QED 0.26
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1
InChIKey: LVCOTOLJLJPJMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 563.58, ALogP 4.8, HBA 7, HBD 3, PSA 130.47, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CO)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: FEMHLSQBMNNFDP-OITCNISVSA-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 ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.64, ALogP 3.9, HBA 4, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1ccccc1)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: HSXNAFRSCSCIJH-JWKQSAOVSA-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 ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.74, ALogP 6.15, HBA 3, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](COc1ccccc1)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: GKBHDEKRMMSWNB-QKGVWDOXSA-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 ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 537.74, ALogP 5.99, HBA 4, HBD 3, PSA 95.86, QED 0.34
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: Antagonist activity at EphA2 receptor in human PC3 cells assessed as inhibition of ephrin-A1-induced protein phosphorylation after 20 mins by sandwich ELISA
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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]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-JDRUCGDJSA-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 ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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](Cc1cn(C)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: GETCJMPOZXIVFV-DDXGAGSPSA-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 ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 574.81, ALogP 6.65, HBA 4, HBD 3, PSA 91.56, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1cccc2ccccc12)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: XOLYNJWWRPDHFK-TWJRVYNGSA-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 ELISA
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 571.8, ALogP 7.31, HBA 3, HBD 3, PSA 86.63, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)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: IQMMCHHQORKWBM-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 ELISA
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 578.77, ALogP 6.78, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(Br)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: XQKZHWQHHXQSCH-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 ELISA
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 639.68, ALogP 7.4, HBA 3, HBD 4, PSA 102.42, QED 0.23
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: Antagonist activity at EphA2 receptor in human PC3 cells assessed as inhibition of ephrin-A1-induced protein phosphorylation after 20 mins by sandwich ELISA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 576.78, ALogP 6.34, HBA 4, HBD 5, PSA 122.65, QED 0.23
Compound (SMILES): COc1ccc2[nH]cc(C[C@H](NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(=O)O)c2c1
InChIKey: KWJVBKGGKBXVON-IDJSXEFHSA-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 ELISA
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 590.81, ALogP 6.64, HBA 4, HBD 4, PSA 111.65, 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=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), 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 ELISA
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: FLCJSFUOJRLQDW-BXLQGULJSA-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 ELISA
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 602.82, ALogP 7.21, HBA 4, HBD 3, PSA 108.49, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5Cc6[nH]c7ccccc7c6C[C@H]5C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: KOTKPFCZFZKVFD-CGYGUCRDSA-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 ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 614.83, ALogP 7.43, HBA 4, HBD 2, PSA 99.7, QED 0.26
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: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) assessed as cAMP level
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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)N[C@@H](C)c3cccc(C(C)(C)O)c3)cc12
InChIKey: YBGREAIYNRSEAK-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 560.69, ALogP 7.39, HBA 4, HBD 3, PSA 91.56, QED 0.18
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 586.78, ALogP 9.31, HBA 3, HBD 2, PSA 71.33, QED 0.17