lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NRBCQRWZDRFLLR-XULUQCDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1216.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: UUKQNWJVWJLTEU-AJOHPCJESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1202.63
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: UYPPEWHLQQUDPM-PNVMGJOXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1202.63
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SPRAXCMVHXBDMZ-JHBCBLOHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1202.63
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: VJXNTPUOJCCJNZ-BUHIAEPTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1230.69
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: VEIFOKPPVMYRRZ-AEKHNAAVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1202.63
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: ZPZHKIOMBYYVRD-SINWUMCESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1218.63
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AYVHYWIWAWDDDT-JDHQUYPXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1273.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CQAFKYAZKRDXKE-KCJSDLITSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1174.58
Compound (SMILES): CC/C=C/C[C@@H](C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LHXYOCTZTJOKRR-AGIXPFNGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1214.69
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: OPTOHMIKNVREEU-NWNXXRGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1186.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIKey: XHEHWUVJCJIJEW-ZPHAWHFESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1174.58
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KSXLKLPAJGKXSH-ZSZPNOAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1174.58
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: VHAAQDUGYGVCKU-UFJGLTTCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1204.61
Compound (SMILES): C/C=C/C[C@@H](C)C[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GNGBSKIQPUCELM-QWDAXFGRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1186.64
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: JFJHGNWTEKJXNK-CJDKXPMRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1146.57
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NDZFDJPZSCYKMG-DVSRNCBQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1230.69
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ZBAQVHCKEQZABY-QIDMXWRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1174.58
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: QFBHUTLKESKPGE-WZULUUDFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1250.68
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NPEONIHYDZZZGH-FAYQIQJBSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@](O)(C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYIMASFXSXECJB-UPTAYYKHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 1248.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@](O)(C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XSIQEPCWFLJMJV-NMXROHBYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1262.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@](O)(C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ZQGPFEDEFYLFJD-LKKRHUPJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1248.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HOKNFKUSYQGXRK-XHTSCYGRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: MIIRLHRXLLVIMF-RDFLTYHNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1188.61
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HNJSIYQWJAJGOC-YZEMNDORSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1232.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GQERLGZMCCSVTG-YLSGGOLTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1204.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: IMJWIFHWHLWFDD-QNBKEXRESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1190.58
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: SYXYUKMELXLDBD-PLFKCFKRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LZZYZUJDOQHBQP-FAYQIQJBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FWMBRFVXLUJFCT-RDFLTYHNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1188.61
Compound (SMILES): C=C[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
InChIKey: FVUWRGZYTYVJIV-DJBJBRADSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1214.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@](O)(C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O
InChIKey: DKJXSKSIKYKEDU-JEMOSOMYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1278.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
InChIKey: IYEARVIIQYFJFO-DJBJBRADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1216.66
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FAOPPOYNVNUOHA-REMHEBHHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1174.62
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JDQQPUAKPSNEMW-QHMVMBBESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1306.79
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FNIAOILEZRKSGW-IJQJIKGVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1232.66
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NAVAKVLMYNSJOZ-QHFDVDKMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1230.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@](O)(C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: QYYQJUYLBAYZPI-LJXAFGLHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1248.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RXQFIJPCAOCJDB-OCGWQCRQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1218.63
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LPPAMBZXYZKEIN-AVDZQHQQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 1176.55
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@](O)(C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: QBXPUUDIIPJIPE-LPGPGVKSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1262.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GHTBLNXGTHUFBG-IUXUOCSVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1204.61
Compound (SMILES): C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHYMFNMJTKMYQF-YWNCIPKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: CZMVESRDLDYWMU-ZDUSSCGKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.38, ALogP 0.95, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GYUJQFAXPWPVSV-UONOGXRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP -1.14, HBA 7, HBD 6, PSA 204.02, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: BIOSNRSPRYKFCL-ACZMJKKPSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 282.23, ALogP -0.33, HBA 3, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(=O)O
InChIKey: JGWDHQYXTFQAIW-VHSXEESVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.47, ALogP -4.12, HBA 7, HBD 10, PSA 265.47, QED 0.04
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GRBXFGIHXZSNPP-CRAPKXISSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1461.8
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: JODIVSAUHZHVHM-CRAPKXISSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1463.82
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: UFBNSKYNZDUWSN-WLQGSEEHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1387.72
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1CCc2cc3ccccc3cc21)C(N)=O
InChIKey: WQSGBFGBMHNIPB-OBQPEBBISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1423.75
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1CCc2ccccc21)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GKKRAPYPAROMRG-YXRAUDDLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1447.78
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
InChIKey: BSFXXKHCUFPVSC-ONGXEEELSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.32, ALogP -1.61, HBA 4, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SBZPFJPXKMVSOT-OGIJMKMHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1359.67
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ULJBDHLPFZDXHB-GBUUIWMSSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 868.99, ALogP -4.45, HBA 12, HBD 15, PSA 419.33, QED 0.02
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-FHWLQOOXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccsc1
InChIKey: VGFDMPDZPNMFII-YESZJQIVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.62, ALogP 1.04, HBA 7, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCCc2ccccc21
InChIKey: GBNKGLWEDJOYBL-RYQLBKOJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.51, ALogP -0.19, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1CCc2ccccc2N1
InChIKey: LFIGHRNZFXNOEV-YKOWGRMDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.51, ALogP 0.35, HBA 5, HBD 5, PSA 140.41, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-KSZLIROESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YTGBLEYSZQMQKR-BLYCEMGBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1776.12
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CMNIAMITDSRCEF-OJIQKMBISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1790.14
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](CCSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WJAYTWRAJGKXAJ-UETHDCDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1804.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZBAOXFFFLMUBH-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 487.56, ALogP 2.03, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSCSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YWAJNNHNKLOWQF-MGEJTEOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1822.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MJWYOGSHVHNPBX-BLYCEMGBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1808.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: VRAGPHDTXRPMRS-MBIHMLSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radiolabeled [Sar9,Met(O2)11]-SP from human NK1 receptor
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1393.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UWYNLJBVGHKGPT-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 679.78, ALogP 1, HBA 8, HBD 8, PSA 247.83, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIYNKXICRSDZRH-WGXSSYHUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1177.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: KRHRGBAIIVZWFH-FBWMKEJHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]echistatin from alphaIIb-beta3 integrin of human platelets
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.5, ALogP -5.18, HBA 9, HBD 10, PSA 265.29, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O
InChIKey: NARUTADEBMJSCY-BZQKQVARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]echistatin from alphaIIb-beta3 integrin of human platelets
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 600.63, ALogP -5.25, HBA 10, HBD 10, PSA 296.89, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-AQWUCYAWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: The apparent Ki value against NS3-4Apep protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDORPONJAXSNEH-LYXINOJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse vas deferens (MVD)
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: WTSQRSCMGUSYGR-QMZRJTEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse vas deferens (MVD)
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: WTSQRSCMGUSYGR-VAFVZNMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse vas deferens (MVD)
Measurement: IC50 = 9327 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: SOWBCHKRRDXSQT-QMZRJTEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse vas deferens (MVD)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDORPONJAXSNEH-JIBNBMRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse vas deferens (MVD)
Measurement: IC50 = 8129 nM (pChEMBL 5.090000152587891)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): CCC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XKSLGEKDOUFYHP-FKBYEOEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 503.64, ALogP 3.3, HBA 6, HBD 3, PSA 130.67, QED 0.31
Compound (SMILES): CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JWRYVLUXFOYZCH-BZSNNMDCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.61, ALogP -2.22, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQPOIQGETZNORH-PGGYXFKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1319.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)CN1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VNNOAPBNQWNWSP-PGGYXFKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1319.67
Compound (SMILES): CC[C@H](C)[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KRYGXADEBDIESF-KCTDGSTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ANJXEKUKGCQXNN-WPVLUZQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1362.7
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OEJIVAWEKRZHJP-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites
Measurement: Ki = 0.393 nM (pChEMBL 9.40999984741211)
Descriptors: MW 675.83, ALogP 3.03, HBA 6, HBD 5, PSA 153.86, QED 0.15
Compound (SMILES): CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1O
InChIKey: BNPYZZVTLFIGQT-HQGJUUJZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 800.91, ALogP 0.12, HBA 9, HBD 9, PSA 251.16, QED 0.15
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O
InChIKey: SYBLQDYULNRQHI-XQAWPAGHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 732.8, ALogP -1.39, HBA 9, HBD 9, PSA 251.16, QED 0.15
Compound (SMILES): COc1ccc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1
InChIKey: XVVRWYWOSKYJQI-BUCIFIAKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 746.82, ALogP -1.08, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): CCC(C)Cc1cc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1OC
InChIKey: DSJWALPDJGTOER-PQVVEJPOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 816.96, ALogP 0.5, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): COc1ccc(CC2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1
InChIKey: MNBKIVMHPMYHKA-YDGJAZGUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 730.82, ALogP -0.57, HBA 8, HBD 7, PSA 219.93, QED 0.17
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc3[nH]ccc3c2)NC(=O)CNC1=O
InChIKey: HXZCJYPATITNRU-AOFBEVEVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 739.83, ALogP -0.1, HBA 7, HBD 8, PSA 226.49, QED 0.14
Compound (SMILES): COc1ccc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1CC=C(C)C
InChIKey: AKYTXQMNKDSGBV-MTLCXYRFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 814.94, ALogP 0.42, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: PKKIDZFGRQACGB-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the binding affinity of Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from rat brain membrane
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 579.65, ALogP 0.17, HBA 7, HBD 5, PSA 182.37, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIKey: MRHAPHFJBAUDTR-WPQKMFINSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.8, ALogP -0.88, HBA 8, HBD 8, PSA 230.93, QED 0.16