lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-HTAPYJJXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XLCNXDDEUFFHJM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 3.74, HBA 5, HBD 1, PSA 72.36, QED 0.66
Compound (SMILES): C#Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIYDABDXSYUHNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.54, ALogP 3.41, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1 activity assessed as MEK1/2 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): CCCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OUQRQZVDADPPCN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 1, PSA 72.36, QED 0.62
Compound (SMILES): CC(C)c1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BCKBFMYBIODXCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.55, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21
InChIKey: NFDHGIGJJVOOKH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.41, ALogP 3.07, HBA 6, HBD 4, PSA 123.13, QED 0.43
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: FUULMVYHIKRKQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.19, ALogP 2.17, HBA 4, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(Cl)c21
InChIKey: OARFEHNJZQOTQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.74, ALogP 2.06, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1ccc2c(c1Br)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: BTMPVZAHQSMNQT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.22, ALogP 2.48, HBA 4, HBD 3, PSA 90.79, QED 0.71
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CC[C@H](O)C3)cc(Br)c21
InChIKey: QXHQTWYKFQMMIY-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.44, ALogP 1.59, HBA 7, HBD 4, PSA 132.36, QED 0.28
Compound (SMILES): Oc1ccc(Cn2cnc3ncc(-c4cccs4)nc32)cc1
InChIKey: BZKMVPNSSFDJPN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.37, ALogP 3.31, HBA 6, HBD 1, PSA 63.83, QED 0.63
Compound (SMILES): Fc1ccc(Cn2nnc3ncc(-c4ccc(OCCN5CCOCC5)cc4)nc32)cc1
InChIKey: QSQIRXILSAGPRP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.48, ALogP 2.79, HBA 8, HBD 0, PSA 78.19, QED 0.44
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: WZDSQLGDTMWJIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.33, ALogP 1.19, HBA 6, HBD 3, PSA 117.09, QED 0.56
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2cccc(-c3cccc(F)c3)c21)c1ccc(O)cc1
InChIKey: ZOENTONWXGTUIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.41, ALogP 3.77, HBA 4, HBD 3, PSA 90.79, QED 0.58
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: QIIOIAZZZLQVAA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.2, ALogP 2.74, HBA 5, HBD 2, PSA 89.02, QED 0.79
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)O)c(Cl)c21)c1ccc(F)cc1
InChIKey: CMFOJAOIFFQAPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.77, ALogP 2.75, HBA 4, HBD 3, PSA 107.86, QED 0.7
Compound (SMILES): Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)N4CCC(NC5CC5)CC4)c(Cl)c32)ccc1=O
InChIKey: UKQAJGDJANIWCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 510.98, ALogP 1.41, HBA 7, HBD 3, PSA 124.9, QED 0.51
Compound (SMILES): O=C(Cc1ccc(O)nc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21
InChIKey: WMYYEPVHOTZRQR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.96, ALogP 1.81, HBA 7, HBD 4, PSA 136.02, QED 0.45
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc2c(c1)OCO2
InChIKey: IAIFBKDKWSKKQR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.23, ALogP 3.3, HBA 5, HBD 2, PSA 89.02, QED 0.77
Compound (SMILES): Cc1cc(CCN2CCCC2)c(C)c2c1N(CCN1CCCCC1)C(=O)/C2=N\NC(=O)C(C)c1ccc(O)cc1
InChIKey: AFWVZWMZQZBJCJ-IYOYZZHUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.73, ALogP 4.1, HBA 6, HBD 2, PSA 88.48, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: OYJAJZMZYPNNHJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 313.74, ALogP 2.36, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: DYSNVPKZCAKRPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.29, ALogP 1.55, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: TTZJVQCQYQCMSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 297.29, ALogP 1.84, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): Cc1c(Br)ccc2c1/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: IOGCUTYPMGKYFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.22, ALogP 2.48, HBA 4, HBD 3, PSA 90.79, QED 0.71
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: WBKDJFKSQMMWDV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.74, ALogP 2.06, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: SSVVHEPJWXSRJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.77, ALogP 2.37, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)C(C)c1ccc(O)cc1
InChIKey: OXYYWGXWOCCXSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.38, ALogP 2.59, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: HIURSLKURPBLRF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.18, ALogP 2.4, HBA 4, HBD 2, PSA 83.45, QED 0.84
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: VSJOBAQBEVSJDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.21, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.71
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(Cl)c21
InChIKey: NTOBYBGMVRZSPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.77, ALogP 2.45, HBA 4, HBD 3, PSA 90.79, QED 0.74
Compound (SMILES): OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: ASILNWLZYIGPEA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): OCc1cn(-c2ccccc2Cl)nn1
InChIKey: IWUAROCRGSEOMO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): Cc1ccc(-n2cc(CO)nn2)cc1
InChIKey: VMHIMTKORDHHIZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 189.22, ALogP 1.07, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): COc1ccc(-n2cc(CO)nn2)cc1
InChIKey: XBRPKFVAUMBVEI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 205.22, ALogP 0.77, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: DMIRTDWEKUNBDX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): OCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIKey: UWRAYFYLCHSFAA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): OCc1cn(-c2cc(Cl)cc(Cl)c2)nn1
InChIKey: PGIYHTWKHGFGKP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): N#Cc1ccc(-n2cc(CO)nn2)cc1
InChIKey: XDOVLYBJGJLNMR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 200.2, ALogP 0.63, HBA 5, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): N#Cc1cccc(-n2cc(CO)nn2)c1
InChIKey: SMXLUUCTOMGYJZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 200.2, ALogP 0.63, HBA 5, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): O=Cc1cn(-c2ccccc2)nn1
InChIKey: AQBWYVZHTYJMES-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 173.17, ALogP 1.08, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): C=C(N(C)Cc1ccc(-c2ccccc2)cc1)N1CCN(C(C)C)CC1
InChIKey: ZIQPYQDHSBARGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.52, ALogP 4.28, HBA 3, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: YVKKYCJACTULJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: FDJKLSHAFVLWTC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465, ALogP 5.05, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: OVUNRYUVDVWTTE-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 565.69, ALogP 5.87, HBA 5, HBD 1, PSA 68.78, QED 0.27
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccncc3)cc2)CC1
InChIKey: AGRKYGCNRKSAJV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.61, ALogP 5.04, HBA 6, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccncc3)cc2F)CC1
InChIKey: XPAROQSPLRCZJN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.6, ALogP 5.18, HBA 6, HBD 1, PSA 74.77, QED 0.34
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIKey: YIANAMOJARWNSO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 505.62, ALogP 5.64, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: GJHAISFWGFMWEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.61, ALogP 5.78, HBA 5, HBD 1, PSA 61.88, QED 0.31
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1
InChIKey: HHSLEJWIMLGHPA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.63, ALogP 5.51, HBA 6, HBD 1, PSA 85.67, QED 0.32
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C)CC1
InChIKey: MPXULPFZPHVSDC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.65, ALogP 5.95, HBA 5, HBD 1, PSA 61.88, QED 0.31
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2)CC1
InChIKey: WBFAWNBDGHAAME-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.61, ALogP 5.04, HBA 6, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: JNKOCTXMXWYQPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.6, ALogP 5.18, HBA 6, HBD 1, PSA 74.77, QED 0.34
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIKey: JKPNOVMLADTDJL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.56, ALogP 4.1, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1
InChIKey: WEUJYLUIDOWNGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 441.55, ALogP 4.24, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: ZKKDLCWGYBNIIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.65, ALogP 5.74, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1
InChIKey: GHQGFMSDYLRDPI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 5.48, HBA 5, HBD 2, PSA 88.47, QED 0.31
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: YYUXPUISOAQNJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.64, ALogP 5.14, HBA 5, HBD 2, PSA 77.57, QED 0.33
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1
InChIKey: VKKRNEMCXLFMQQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.66, ALogP 4.87, HBA 6, HBD 2, PSA 101.36, QED 0.33
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1
InChIKey: WIGSPKSKQKXYFM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.59, ALogP 4.2, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2C#N)CC1
InChIKey: GWXIKQVSMJMPCD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.61, ALogP 3.93, HBA 5, HBD 2, PSA 88.47, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1
InChIKey: AGCHZCQJRQROCK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.73, ALogP 6.21, HBA 5, HBD 1, PSA 79.68, QED 0.26
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: LXPTUYINJHUIPI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.71, ALogP 6.48, HBA 4, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CCC3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: WDSNMJGRLXTGIN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.69, ALogP 5.55, HBA 5, HBD 1, PSA 72.36, QED 0.48
Compound (SMILES): Cc1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: SQXMPQMUYIPXNQ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 2.28, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): CCc1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: SGKHYTHELMNODZ-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 218.3, ALogP 2.53, HBA 3, HBD 1, PSA 38.06, QED 0.83
Compound (SMILES): CC(C)c1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: VGBDXHHMMFYQNT-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.33, ALogP 3.1, HBA 3, HBD 1, PSA 38.06, QED 0.85
Compound (SMILES): C1=C(c2cc(-c3ccccc3)no2)[C@H]2CC[C@@H](CC1)N2
InChIKey: IPHAQVCLGKKESE-UKRRQHHQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 3.64, HBA 3, HBD 1, PSA 38.06, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: VGOGILKUALKOOP-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.15, HBA 5, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): Cc1cc([C@@]2(O)CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: WSVQLAYQNDPDAM-CKYFFXLPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.48, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cc1cc([C@]2(O)CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: WSVQLAYQNDPDAM-FOGDFJRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.48, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cc1noc2c1[C@H]1CC[C@@H](CC2)N1
InChIKey: YYYZECAFXQBICR-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.72, HBA 3, HBD 1, PSA 38.06, QED 0.66
Compound (SMILES): CCOC(=O)c1noc2c1[C@H]1CC[C@@H](CC2)N1
InChIKey: BLCLSUGHEXNQAK-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4C1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 1.59, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CC(=O)N(O)CCCS(=O)(=O)[O-].[Na+]
InChIKey: AJDMVIKNYWSLRM-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.21, ALogP -0.5, HBA 4, HBD 2, PSA 94.91, QED 0.36
Compound (SMILES): O=c1cccc(CCP(=O)(O)O)n1O
InChIKey: TYPROGFLNPACFA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 219.13, ALogP -0.19, HBA 4, HBD 3, PSA 99.76, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: OKPOOUTXUHAIJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: DEYIRRKKIBYJGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CN1CCCN(c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: QWTPYIMKOYVUCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 298.39, ALogP 1.59, HBA 5, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: BADBSYKFOODGTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.46, ALogP 2.51, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: DBVCIMDUXPHARO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.42, ALogP 1.98, HBA 5, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): Cn1nc(-c2ccc(N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIKey: JFOUZFDYWOEXQS-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.4, ALogP 1.73, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: VZAMXAIBSUJMCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: QDPDRXXIJJDDNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 340.43, ALogP 1.61, HBA 5, HBD 0, PSA 58.44, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIKey: UBWFZEDDYVEBOR-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 1.37, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O
InChIKey: BDAYYWQLRAMGNO-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: PDVAOZULAWZHTF-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.53, ALogP 3.74, HBA 5, HBD 0, PSA 58.44, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: PFUUFYSHBVAVRF-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.44, ALogP 2.14, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): COC(CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OC
InChIKey: ADTPLEJVNULKHA-BJRVJWNUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by ELISA
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 412.48, ALogP 4.59, HBA 6, HBD 3, PSA 96.22, QED 0.23
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NYGYGFOLOACYGB-NKUGMWFWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by ELISA
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.52, ALogP 5.21, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): COc1cc(Cl)c2c(c1Cl)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: GOKQLMYJOTVAJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.21, ALogP 2.72, HBA 5, HBD 3, PSA 100.02, QED 0.69
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: QYZOFLQKVQGIOQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.19, ALogP 2.17, HBA 4, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): N#Cc1cc(CC(=O)N/N=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)ccc1O
InChIKey: AQZNXLFAJGRUTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.2, ALogP 2.59, HBA 5, HBD 3, PSA 114.58, QED 0.7
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)C(C)c1ccc(O)cc1
InChIKey: ROCGAPPSZYVLBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.8, ALogP 2.93, HBA 4, HBD 3, PSA 90.79, QED 0.74
Compound (SMILES): O=C(Nc1cccc(CC(=O)N2CCC(c3cc(Cl)ccc3Cl)=N2)c1)OCCCN1CCOCC1
InChIKey: UQFDRYMBMUKMBN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.43, ALogP 4.44, HBA 6, HBD 1, PSA 83.47, QED 0.52
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC
InChIKey: IGGWQFFEYOUHMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.42, ALogP 4.07, HBA 8, HBD 2, PSA 124.56, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)cc1
InChIKey: CCLISUOXZPWRGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.53, ALogP 5.14, HBA 5, HBD 2, PSA 63.25, QED 0.44
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F.[Na+].[Na+]
InChIKey: XLDWFMGNEABNKL-OJSHLMAWSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): N#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GKAALDYDRMBLGB-STCKJFIUSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.23, ALogP -1.17, HBA 8, HBD 4, PSA 174.87, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: XDPYGERNSVHPSS-QDDWCWDGSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.27, ALogP 0.1, HBA 7, HBD 4, PSA 151.08, QED 0.51
Compound (SMILES): COc1cccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c1.[Na+].[Na+]
InChIKey: RRZSJROQRSETDM-BCIMQBNMSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.31, ALogP -0.03, HBA 8, HBD 4, PSA 160.31, QED 0.48
Compound (SMILES): CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: JCLHYHDSYFXHJD-BCRDTSKCSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 472.48, ALogP 2.18, HBA 7, HBD 4, PSA 151.08, QED 0.21
Compound (SMILES): CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GPDNLAOTSLWWRS-HKAZYIIFSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.47, ALogP 1.15, HBA 8, HBD 5, PSA 171.31, QED 0.16
Compound (SMILES): CCCCNC(=O)CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: JDHNOISARSMJCE-QTIQBVCTSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 487.45, ALogP 0.12, HBA 8, HBD 5, PSA 180.18, QED 0.16
Compound (SMILES): CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: KQBROSIKYMKIRD-ZFDKWBFYSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.45, ALogP -0.91, HBA 9, HBD 6, PSA 200.41, QED 0.12
Compound (SMILES): CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: FTMJLWRTYGRJNQ-QTIQBVCTSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 487.45, ALogP 0.12, HBA 8, HBD 5, PSA 180.18, QED 0.16
Compound (SMILES): CCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: PEMHRSFNQIQPJS-SNGYPILLSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 459.39, ALogP -0.66, HBA 8, HBD 5, PSA 180.18, QED 0.18
Compound (SMILES): CCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: WOYSTRWVTZVDKM-KDWLZUTKSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.34, ALogP -1.44, HBA 8, HBD 5, PSA 180.18, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: LXBNKDWCMDXVNW-QTIQBVCTSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 479.38, ALogP -1, HBA 8, HBD 5, PSA 180.18, QED 0.25
Compound (SMILES): CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: NHOJFPMZDKIABE-WBQSDXFFSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.5, ALogP -0.46, HBA 9, HBD 5, PSA 197.25, QED 0.14
Compound (SMILES): CCCCCCNC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GGPAHDYJVAOHSO-MTJVOZGJSA-L
Target: Flavin-dependent thymidylate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG57
Assay: Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation counting
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.43, ALogP -0.47, HBA 8, HBD 6, PSA 192.21, QED 0.14
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)CO2)c(=O)[nH]c1=O
InChIKey: IVRVAANQRDJDJX-RNFRBKRXSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidylate kinase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 212.21, ALogP -0.88, HBA 5, HBD 2, PSA 84.32, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC1c1ccc(N(C)C)cc1
InChIKey: YGPPSAUHSFEDIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 310.36, ALogP 2.39, HBA 5, HBD 0, PSA 58.03, QED 0.87
Compound (SMILES): COc1ccc(C2OC(c3ccc(C)cc3)=NN2C(C)=O)cc1
InChIKey: HIXPITUEDZWMHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 310.35, ALogP 3.24, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1ccc(Cl)cc1
InChIKey: HYQTUEQYCYTXOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 121.62 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.74, ALogP 3.49, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(Cl)cc1
InChIKey: PSHBUTZBGIGSHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 115.31 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.19, ALogP 4.23, HBA 3, HBD 0, PSA 41.9, QED 0.82