lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCCC(N)=O)C(N)=O
InChIKey: KOEOLLOLIPGAAN-YPFRLUKASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1874.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1
InChIKey: AVENPJLXPORGIV-AACLAAPASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2289.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: ODHSAUHYPXHJGT-LQLMSOFXSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2119.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(N)=O
InChIKey: OCWAVXDKOXTVMR-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2218.62
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XVVXOALQNULSQP-MATSSCIJSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2242.66
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)C(C)C
InChIKey: QZBYJBLPYNMHBH-DRRMWKONSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2186.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: VKYWZTDFDFCHTC-NKQUKQHVSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2147.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N1)C(C)C)C(N)=O
InChIKey: KFRAILQAYIUFRR-QDZUDLLISA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2180.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: OISLYJSSXYHMTJ-DRRMWKONSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2220.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: OKHRWBPYYYVUBA-HAIUKVESSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2204.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: XNFNMVVCSJDPPE-ZHJAKEBVSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2216.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: JSBZLKVVOWSYQJ-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2218.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: IUCNCYUXAKBOKU-JUJOXFDRSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2131.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: WTIWNWJCVLLHKW-FGGKEPPBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2203.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: SUBJMVNLEMBSGJ-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2218.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: VBUPFCKGSQSRRO-FGGKEPPBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2202.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: HKIQUXHHADZPGD-FUKSQPSCSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2170.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: HOWWCUJABDWKNU-NKQUKQHVSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2147.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GXWIPZUWQQNHGA-BMHTYJBBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1976.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: PSHTWLDWKUGJNS-YOQNWUPSSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2264.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: PSHTWLDWKUGJNS-ZCUGKWHYSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2264.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: LBBUBAQMBVLGGF-SZPIYGEDSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2521.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: FMOHPVGQHJFFCM-SOHUEORBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2606.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC(C)(C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: XZZZULWTZVXHQA-LEJPJESASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 2530.92
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BHRXNCNPQWWEGY-ZNUKHNLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 652.8, ALogP 2.92, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BHRXNCNPQWWEGY-NZLLLSFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 3364 nM (pChEMBL 5.46999979019165)
Descriptors: MW 652.8, ALogP 2.92, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O
InChIKey: OLLQFPUUZAQSOA-BPXJKDTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 680.85, ALogP 3.54, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O
InChIKey: OLLQFPUUZAQSOA-KZPVWNDVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 680.85, ALogP 3.54, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JVEYTUJAZDWBGO-DHEUWDBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 656.76, ALogP 2.5, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JVEYTUJAZDWBGO-AXRINUCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 7823 nM (pChEMBL 5.110000133514404)
Descriptors: MW 656.76, ALogP 2.5, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)cc(C)c1O
InChIKey: KHUWTVYBCSURGW-ZKVYGNLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 684.81, ALogP 3.11, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QUHPFWVYCKCMPQ-OOPVPMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 613.76, ALogP 2.44, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QUHPFWVYCKCMPQ-HHOYWZPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 613.76, ALogP 2.44, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O
InChIKey: QAAOETKKVXBFDC-KJOJLLNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 641.81, ALogP 3.06, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O
InChIKey: QAAOETKKVXBFDC-GLWCKJDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 641.81, ALogP 3.06, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CKJLFFBHZULOJJ-WRNGYDLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 617.72, ALogP 2.02, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CKJLFFBHZULOJJ-XCDWMYGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 617.72, ALogP 2.02, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)cc(C)c1O
InChIKey: BWVKPKQASKYLOF-IPTZJXHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 645.78, ALogP 2.63, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C=CCOC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC)C(N)=O
InChIKey: SBGNADOLHLWOHH-CEQHRARPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels measured every 15 second for 2 hrs by xCelligence real time cell analyzer
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 862.04, ALogP 0.01, HBA 11, HBD 11, PSA 331.06, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1csc(N)n1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OWFXUHQZBUORSA-LUVDPRQJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels measured every 15 second for 2 hrs by xCelligence real time cell analyzer
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 695.89, ALogP -0.72, HBA 10, HBD 10, PSA 289.4, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N)nc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FZHMCIGNLYTREM-OPTWNZHXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels measured every 15 second for 2 hrs by xCelligence real time cell analyzer
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 689.86, ALogP -0.78, HBA 9, HBD 10, PSA 289.4, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)n1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KVIFFFNKCITKAV-OPTWNZHXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels by in vitro physiological response assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 689.86, ALogP -0.78, HBA 9, HBD 10, PSA 289.4, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HIPQBJQFUKXPFP-HNRCJHGASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels by in vitro physiological response assay
Measurement: EC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 688.88, ALogP -0.18, HBA 8, HBD 10, PSA 276.51, QED 0.04
Compound (SMILES): CCOC(=O)CNC=C1C(=O)Nc2ccccc21
InChIKey: BHRNXLURXVOBFV-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 1.13, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CN(C)C=C1C(=O)Nc2ccccc21
InChIKey: GRHZRAGCCPFBLA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.23, ALogP 1.54, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CN(C)C=C1C(=O)Nc2ccc(Cl)cc21
InChIKey: JROITAAGUGWVPQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.68, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN(C)C=C1C(=O)Nc2cc(Cl)ccc21
InChIKey: YJDOALCKVFVBTA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.68, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN(C)C=C1C(=O)Nc2c(Cl)cccc21
InChIKey: USWWIUOAUXGJSF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.68, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN(C)C=C1C(=O)N(C)c2ccccc21
InChIKey: LSVZVKLFFOLJEB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.26, ALogP 1.57, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C1=CSCc1ccccc1
InChIKey: ZJCFRYXUSZVGBU-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.35, ALogP 3.91, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1Nc2ccccc2C1=CNc1ccccc1
InChIKey: CAKKKSYOHBKDHQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.09, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC=C1C(=O)Nc2ccccc21
InChIKey: GHPPXCKKTNRKAG-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.39, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2ccccc21
InChIKey: DPBKQCNDJVBAFO-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.47, ALogP 3.15, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2ccc(Cl)cc21
InChIKey: ZSQPVKASPQTVCH-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2cc(Cl)ccc21
InChIKey: PDHGOJURGSCOKT-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2c(Cl)cccc21
InChIKey: QROGSSAEIYTJLH-KRWDZBQOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)N(C)c2ccccc21
InChIKey: HYPZLFRKPAWRAY-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.5, ALogP 3.17, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)CNC=C1C(=O)Nc2ccccc21
InChIKey: LDMFCUQZUGFOPL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.36, ALogP 1.73, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC=C1C(=O)Nc2ccccc21
InChIKey: LCLKRHYKYHKVMC-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.52, ALogP 3.73, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1ccccc1)NC=C1C(=O)Nc2ccc(Cl)cc21
InChIKey: FVPCCVAQCXDXFI-NRFANRHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 411.93, ALogP 4, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC=C1C(=O)Nc2c(Cl)cccc21
InChIKey: DEIFIWLEBXYLNC-NRFANRHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 425.96, ALogP 4.39, HBA 3, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C1=CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: KZJSKZMQNIYWDZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.86, ALogP 4.27, HBA 4, HBD 3, PSA 66.05, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: SOMOXIQLDGUEIX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.31, ALogP 4.93, HBA 4, HBD 3, PSA 66.05, QED 0.4
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1=CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: RSDNGBKVWWZCMV-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.31, ALogP 4.93, HBA 4, HBD 3, PSA 66.05, QED 0.4
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: GABZNAASJZFEJC-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.31, ALogP 4.93, HBA 4, HBD 3, PSA 66.05, QED 0.4
Compound (SMILES): CN1C(=O)C(=CNCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21
InChIKey: YQLAWAQPXJDHTO-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.89, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.48
Compound (SMILES): O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12
InChIKey: JEXACLGXUUYXDX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Activation of KCNQ1 expressed in HEK293 cells by atomic absorption Rb'+ efflux assay
Measurement: EC50 = 49290 nM (pChEMBL 4.309999942779541)
Descriptors: MW 443.19, ALogP 5.22, HBA 4, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIKey: KEOKIKNGKDOHGH-CTWPCTMYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 501.62, ALogP 2.41, HBA 6, HBD 6, PSA 196.12, QED 0.12
Compound (SMILES): CCCCCCCCCCCC(=O)NC(CCCC(NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
InChIKey: OKSATHLTROVBTJ-LMDPOFIKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 501.62, ALogP 2.41, HBA 6, HBD 6, PSA 196.12, QED 0.12
Compound (SMILES): CCCCCCCCCCCC(=O)NC(CCCC(NC(=O)CC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)O)C(=O)O)C(=O)O
InChIKey: HGUGDMFRZXYRBK-QGVFFIPKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 683.93, ALogP 6.49, HBA 6, HBD 6, PSA 199.2, QED 0.04
Compound (SMILES): CCCCCCCCCCCCN[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIKey: HQDXDMGSWLFKSN-IOJLRTSASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 487.64, ALogP 2.88, HBA 6, HBD 6, PSA 179.05, QED 0.12
Compound (SMILES): CCCCCCCCN(CCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIKey: INNAGUQMLVEAFD-KXTRFFEISA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 543.75, ALogP 4.39, HBA 6, HBD 5, PSA 170.26, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIKey: DWFBQEBLBDQLGA-QJTYWPRCSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 768.18, ALogP 10.64, HBA 6, HBD 5, PSA 170.26, QED 0.04
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC1NC(N)=NC1=O)C(=O)O)C(=O)O
InChIKey: HHRLSJQDMBNFGU-CTWPCTMYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 525.65, ALogP 1.81, HBA 7, HBD 6, PSA 200.28, QED 0.12
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(NC(=N)N)C(=O)O)C(=O)O)C(=O)O
InChIKey: KNNHNZDBRYKYIB-CTWPCTMYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.622 nM (pChEMBL 9.210000038146973)
Descriptors: MW 543.66, ALogP 1.93, HBA 6, HBD 8, PSA 232, QED 0.05
Compound (SMILES): CCCCCCCCCCCOC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIKey: KSBNSYZKRQFING-JLAWEPINSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 473.61, ALogP 2.32, HBA 7, HBD 5, PSA 182.04, QED 0.12
Compound (SMILES): CCCCCCCCCCCNC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIKey: DLNGDWIMGMFUNS-LMDPOFIKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.826 nM (pChEMBL 9.079999923706055)
Descriptors: MW 472.63, ALogP 1.89, HBA 6, HBD 6, PSA 184.84, QED 0.14
Compound (SMILES): CCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)NC(=O)CCCCCCCCCCC
InChIKey: JZFXEVDMARPOJB-QGVFFIPKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 655.92, ALogP 6.4, HBA 7, HBD 5, PSA 185.12, QED 0.04
Compound (SMILES): CCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)NC(=N)N
InChIKey: DORPSFBIXNNTMW-CTWPCTMYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.238 nM (pChEMBL 9.619999885559082)
Descriptors: MW 515.65, ALogP 1.84, HBA 7, HBD 7, PSA 217.92, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)OCC
InChIKey: QNLDHWNRVCPNAH-XVAXZDLZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 529.68, ALogP 2.89, HBA 7, HBD 5, PSA 185.12, QED 0.1
Compound (SMILES): CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC
InChIKey: BEIWHMOICMAHRI-OOMBGRCJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.181 nM (pChEMBL 9.739999771118164)
Descriptors: MW 545.79, ALogP 3.99, HBA 9, HBD 3, PSA 150.81, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC)C(=O)O
InChIKey: SCWXWAKOBNTJAK-OOMBGRCJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 557.73, ALogP 3.37, HBA 8, HBD 4, PSA 174.12, QED 0.1
Compound (SMILES): CCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIKey: FTNNAQVNOZTWGK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.504 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.61, ALogP 2.96, HBA 5, HBD 5, PSA 158.82, QED 0.17
Compound (SMILES): CCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIKey: CVOQTHOVGZJWLS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 458.6, ALogP 3.38, HBA 6, HBD 4, PSA 156.02, QED 0.15
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCCC(=O)O)C(=O)O)C(=O)O
InChIKey: IKKIXDYQQGBUFD-MUMRKEEXSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 486.61, ALogP 3.47, HBA 5, HBD 5, PSA 170.1, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCCCN)C(=O)O
InChIKey: GSFGZJUVTVKYOH-LJQANCHMSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.6, ALogP 3.5, HBA 4, HBD 4, PSA 121.52, QED 0.23
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC1CCCCNC1=O)C(=O)O
InChIKey: WKCKFJLMIHBBDN-MUMRKEEXSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 439.6, ALogP 3.04, HBA 4, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)C(=O)O
InChIKey: ZBBLUCWHEGMDRO-RTBURBONSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 457.61, ALogP 2.96, HBA 5, HBD 5, PSA 158.82, QED 0.17
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O
InChIKey: FEZJAPLEDLNSPX-RTBURBONSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 457.61, ALogP 2.96, HBA 5, HBD 5, PSA 158.82, QED 0.17
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIKey: ZBBLUCWHEGMDRO-RBUKOAKNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 457.61, ALogP 2.96, HBA 5, HBD 5, PSA 158.82, QED 0.17
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIKey: FEZJAPLEDLNSPX-RBUKOAKNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 457.61, ALogP 2.96, HBA 5, HBD 5, PSA 158.82, QED 0.17
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1ccccc12
InChIKey: ICYHRFZZQCYWNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 4.35, HBA 2, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: ASISRSAIVWZING-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.51, ALogP 5.86, HBA 4, HBD 2, PSA 58.95, QED 0.52