lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: PGGQTMAWDKDQPT-ZMFCMNQTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 2602 nM (pChEMBL 5.579999923706055)
Descriptors: MW 550.42, ALogP 6.27, HBA 4, HBD 1, PSA 45.59, QED 0.37
Compound (SMILES): Cc1cccc2c1C(Cc1cccc(OC(F)(F)F)c1)(c1cccc(OC(F)(F)F)c1)CN2C[C@@H](O)C(F)(F)F
InChIKey: RZWNFTREWQNFDQ-LETIRJCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.46, ALogP 7.06, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cc(F)ccc21)C(F)(F)F
InChIKey: CJTGSEVWNBXHJF-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 583.42, ALogP 6.89, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O[C@H](CN1CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F
InChIKey: HWAIBXDGGCLWIQ-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2ccccc2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F
InChIKey: LZIJFQJCEGAHOK-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): C[C@H](O)CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccc(C(F)(F)F)cc21
InChIKey: HAWSUMNCBOFWDI-FXIRQEPWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.46, ALogP 7.23, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): Cc1cccc2c1N(C[C@@H](O)C(F)(F)F)CC2(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIKey: WIIYXPUCKJFFRN-LETIRJCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 579.46, ALogP 7.06, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(F)c21)C(F)(F)F
InChIKey: VVJZUUVHHNETFJ-FKHAVUOCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 583.42, ALogP 6.89, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GDNSSRQMBNDMMX-XZOQPEGZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 612.46, ALogP 7.31, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): C[C@H](c1cccc(C(F)(F)F)c1)N1C[C@@H](c2cccc(C(F)(F)F)c2)N(C[C@@H](O)C(F)(F)F)c2ccccc21
InChIKey: XDNABRMEICEMNO-QQTNTEGQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.48, ALogP 7.78, HBA 3, HBD 1, PSA 26.71, QED 0.32
Compound (SMILES): O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GKYRYJNTQDILDD-DHIUTWEWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GKYRYJNTQDILDD-PKTZIBPZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 3827 nM (pChEMBL 5.420000076293945)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): O[C@@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GKYRYJNTQDILDD-XZOQPEGZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): O[C@@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GKYRYJNTQDILDD-GOTSBHOMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GDNSSRQMBNDMMX-DHIUTWEWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 3273 nM (pChEMBL 5.489999771118164)
Descriptors: MW 612.46, ALogP 7.31, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): O[C@@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GDNSSRQMBNDMMX-PKTZIBPZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 612.46, ALogP 7.31, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1F
InChIKey: ZSOSABCCZBVPKA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1Cl
InChIKey: VMPILXRUWAHARK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 421.28, ALogP 4.22, HBA 6, HBD 2, PSA 84.58, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1Br
InChIKey: VJOBAVQJKCRKMD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.73, ALogP 4.33, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1C
InChIKey: PEFYDELFDHTYQQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.86, ALogP 3.88, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC
InChIKey: NCHMAYMWNJCRJC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.86, ALogP 3.58, HBA 7, HBD 2, PSA 93.81, QED 0.57
Compound (SMILES): CCc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: YKPMZIDESFSCCT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.89, ALogP 4.13, HBA 6, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): CCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: ZPXKRKAPYWMXER-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.89, ALogP 3.97, HBA 7, HBD 2, PSA 93.81, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C
InChIKey: FNMCPKMNNWNMIZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.92, ALogP 4.36, HBA 7, HBD 2, PSA 93.81, QED 0.5
Compound (SMILES): CCCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: RGRWBTOEZXYCTR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.92, ALogP 4.36, HBA 7, HBD 2, PSA 93.81, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1C(F)(F)F
InChIKey: BTWPNTHCPDYUOC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.83, ALogP 4.59, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)cc1OC
InChIKey: LHXWUVBOCOFXIJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.89, ALogP 3.88, HBA 7, HBD 2, PSA 93.81, QED 0.55
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccoc1
InChIKey: PCRMFPWRNYGMHI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.8, ALogP 3.16, HBA 7, HBD 2, PSA 97.72, QED 0.64
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccco1
InChIKey: PMWKMDIQIPZFNE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.8, ALogP 3.16, HBA 7, HBD 2, PSA 97.72, QED 0.64
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)o1
InChIKey: SATVTSOICCZRGP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.82, ALogP 3.47, HBA 7, HBD 2, PSA 97.72, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1
InChIKey: HIYQDMHJUHUDDN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.24, ALogP 3.81, HBA 7, HBD 2, PSA 97.72, QED 0.6
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1oc(C)cc1C
InChIKey: GNBIYNAHUNUGKW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.85, ALogP 3.78, HBA 7, HBD 2, PSA 97.72, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccs1
InChIKey: IQMVNRGVIDNIAN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.86, ALogP 3.63, HBA 7, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccsc1
InChIKey: AOCUFIAKBVXZPG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.86, ALogP 3.63, HBA 7, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)s1
InChIKey: BXBPDAYTOBGSSU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.89, ALogP 3.94, HBA 7, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)s1
InChIKey: UIHMDTBRENUSSC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1
InChIKey: CLEDSRCNMNEHKT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1sccc1Cl
InChIKey: OXGRRAXBJQCONA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): Cc1ccnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: FFGYJZZTKYSJET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 177.16, ALogP -0.08, HBA 3, HBD 2, PSA 78.61, QED 0.55
Compound (SMILES): CCc1ccnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: PBILOPFMSNFCFO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 191.19, ALogP 0.17, HBA 3, HBD 2, PSA 78.61, QED 0.63
Compound (SMILES): O=c1[nH]c2nccc(C(F)(F)F)c2[nH]c1=O
InChIKey: IDXBHNQDVPIOIA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 231.13, ALogP 0.63, HBA 3, HBD 2, PSA 78.61, QED 0.65
Compound (SMILES): CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1
InChIKey: XMNZBIYXLMBZDC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.19, ALogP 0.01, HBA 4, HBD 2, PSA 87.84, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(F)cnc2[nH]c1=O
InChIKey: RLCAOCMLXJPRFV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 181.13, ALogP -0.25, HBA 3, HBD 2, PSA 78.61, QED 0.55
Compound (SMILES): O=c1[nH]c2nccc(Cl)c2[nH]c1=O
InChIKey: FIVKZRZFGFWRJS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 197.58, ALogP 0.26, HBA 3, HBD 2, PSA 78.61, QED 0.6
Compound (SMILES): O=c1[nH]c2nccc(Br)c2[nH]c1=O
InChIKey: GOYADDVNEFFQRY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 242.03, ALogP 0.37, HBA 3, HBD 2, PSA 78.61, QED 0.65
Compound (SMILES): COc1ccnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: LBTIASVYGZZXPH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 193.16, ALogP -0.38, HBA 4, HBD 2, PSA 87.84, QED 0.6
Compound (SMILES): CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: RGCQLMGQWXJSFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.19, ALogP 0.01, HBA 4, HBD 2, PSA 87.84, QED 0.68
Compound (SMILES): CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: UWLGHMYXCQQDCG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.22, ALogP 0.4, HBA 4, HBD 2, PSA 87.84, QED 0.72
Compound (SMILES): NCC(N)P(=O)(O)O
InChIKey: CCYLOQJVEOHSGI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 140.08, ALogP -1.59, HBA 3, HBD 4, PSA 109.57, QED 0.35
Compound (SMILES): CNCC(N)P(=O)(O)O
InChIKey: ZQVMIWFDBJSLTM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 154.11, ALogP -1.33, HBA 3, HBD 4, PSA 95.58, QED 0.38
Compound (SMILES): CCCNCC(N)P(=O)(O)O
InChIKey: WQIIZRIJSQZVGR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 182.16, ALogP -0.55, HBA 3, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)O
InChIKey: BMIDTGOWAMFSGD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 196.19, ALogP -0.31, HBA 3, HBD 4, PSA 95.58, QED 0.45
Compound (SMILES): CCCCCCNCC(N)P(=O)(O)O
InChIKey: JREUTUCRLBCPNH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 224.24, ALogP 0.62, HBA 3, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): NCCNCC(N)P(=O)(O)O
InChIKey: YZZVYJAKRZZYBF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 183.15, ALogP -2, HBA 4, HBD 5, PSA 121.6, QED 0.25
Compound (SMILES): CN(C)CCNCC(N)P(=O)(O)O
InChIKey: ARYLOGLNSUZRSA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 211.2, ALogP -1.4, HBA 4, HBD 4, PSA 98.82, QED 0.32
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)O
InChIKey: FCNVXOHFLIBILW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 222.22, ALogP 0.37, HBA 3, HBD 4, PSA 95.58, QED 0.52
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)O
InChIKey: PTRBOGHDUIAFRB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 236.25, ALogP 0.76, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): NC1CCCCC1NCC(N)P(=O)(O)O
InChIKey: JQPUWMCHQHVQGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 237.24, ALogP -0.69, HBA 4, HBD 5, PSA 121.6, QED 0.41
Compound (SMILES): NC(CNCC1CCCO1)P(=O)(O)O
InChIKey: XELVYRKYZFBRMR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 224.2, ALogP -0.78, HBA 4, HBD 4, PSA 104.81, QED 0.46
Compound (SMILES): NC(CNCC1CCNCC1)P(=O)(O)O
InChIKey: URLVWQSQTPWELN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 237.24, ALogP -0.96, HBA 4, HBD 5, PSA 107.61, QED 0.39
Compound (SMILES): NC(CNCCN1CCNCC1)P(=O)(O)O
InChIKey: URXWEUUHBUFBRN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.25, ALogP -2.06, HBA 5, HBD 5, PSA 110.85, QED 0.27
Compound (SMILES): NC(CNCc1ccccc1)P(=O)(O)O
InChIKey: TYSJLDXCWVWYDI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 230.2, ALogP 0.24, HBA 3, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): CC(NCC(N)P(=O)(O)O)c1ccccc1
InChIKey: LRYVOWVFITYCIO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.23, ALogP 0.8, HBA 3, HBD 4, PSA 95.58, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: QNKKKMQBKFURKO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 286.31, ALogP 1.54, HBA 3, HBD 4, PSA 95.58, QED 0.62
Compound (SMILES): NC(CNCCc1ccccc1)P(=O)(O)O
InChIKey: DRHNMARMYWMTKK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 244.23, ALogP 0.28, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): Nc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: ZMOXZXZELGWRBL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.22, ALogP -0.18, HBA 4, HBD 5, PSA 121.6, QED 0.36
Compound (SMILES): COc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: VWNDRFCIOOHIKL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.23, ALogP 0.25, HBA 4, HBD 4, PSA 104.81, QED 0.55
Compound (SMILES): NCc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: PRJZGAQJDFCWMW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 259.25, ALogP -0.3, HBA 4, HBD 5, PSA 121.6, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)O)cc1
InChIKey: HFIVLLBFACNAFN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 274.26, ALogP 0.29, HBA 4, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): O=C1/C(=C/c2ccncc2)COc2ccccc21
InChIKey: PDPGWJYXRSHTMG-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccnc2)COc2ccccc21
InChIKey: RSRTZKSNVLICES-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): Nc1ccc(/C=C2\COc3ccccc3C2=O)cn1
InChIKey: VPSCHBPCLBJLJO-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 252.27, ALogP 2.32, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cn1
InChIKey: UNLCGPRPDYKPRD-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 213.22 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.33, ALogP 2.81, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1
InChIKey: LAPLVGZXNIUGFB-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.22, ALogP 4.11, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)COc2ccccc21
InChIKey: OUMZDLAYZKGCGN-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 181.45 nM (pChEMBL 6.739999771118164)
Descriptors: MW 275.31, ALogP 3.83, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)COc2ccccc21
InChIKey: SXGJWOCTCYRTNM-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 225.25, ALogP 2.67, HBA 2, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)COc2ccccc21
InChIKey: PLOBBAXWRFDYNL-WEVVVXLNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.24, ALogP 2.07, HBA 3, HBD 1, PSA 54.98, QED 0.76
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)COc2cc(Cl)cc(Cl)c21
InChIKey: ZTHSMXIUMQGESR-LREOWRDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 295.12, ALogP 3.38, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1c[nH]cn1)C2=O
InChIKey: YQMXCNQWOAPHIG-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 256.26, ALogP 2.08, HBA 4, HBD 1, PSA 64.21, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccco2)COc2ccccc21
InChIKey: SVYMCFOGHUGTIA-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccsc2)COc2ccccc21
InChIKey: ZHAXJIAGKBRDOP-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 242.3, ALogP 3.41, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: AGQYESULXBATKV-MNDYBZJGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 153.26 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.64, ALogP 4.86, HBA 10, HBD 2, PSA 145.47, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: XWVIXWVXOLKNKR-AQLQTECXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 106.06 nM (pChEMBL 6.96999979019165)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: RALXQSUJFFLQBR-AQLQTECXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 153.71 nM (pChEMBL 6.809999942779541)
Descriptors: MW 647.54, ALogP 5.63, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: MZRQMAIBNDXWEQ-BVMLUPFRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 18.93 nM (pChEMBL 7.71999979019165)
Descriptors: MW 582.67, ALogP 5.17, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: AKHXOIJBMVXWSJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 48.79 nM (pChEMBL 7.309999942779541)
Descriptors: MW 617.11, ALogP 5.82, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: PPHITHNLCOUDOY-LPEPFOFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.09 nM (pChEMBL 7.769999980926514)
Descriptors: MW 661.56, ALogP 5.93, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XWDGSSYFCBMVEA-BVMLUPFRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.89 nM (pChEMBL 7.769999980926514)
Descriptors: MW 598.67, ALogP 4.87, HBA 11, HBD 2, PSA 154.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: KHDZTPNMZCTKCJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 315.19 nM (pChEMBL 6.5)
Descriptors: MW 633.11, ALogP 5.52, HBA 11, HBD 2, PSA 154.7, QED 0.13
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: UUCGFRNSTWGDKJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 272.94 nM (pChEMBL 6.559999942779541)
Descriptors: MW 677.56, ALogP 5.63, HBA 11, HBD 2, PSA 154.7, QED 0.12
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccn3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JROHPLSDNYWYPR-QTQZEZTPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.47, ALogP 0.69, HBA 11, HBD 5, PSA 164.46, QED 0.28
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMRRGNCWJFQTPB-QTQZEZTPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.47, ALogP 0.69, HBA 11, HBD 5, PSA 164.46, QED 0.28
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccncc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IBUZGBWHEWWGMN-QTQZEZTPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.47, ALogP 0.69, HBA 11, HBD 5, PSA 164.46, QED 0.28
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(O)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NLXHKLPPGCJWRT-WGQQHEPDSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.48, ALogP 1, HBA 11, HBD 6, PSA 171.8, QED 0.24
Compound (SMILES): COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: HTHVSNVHGMBJSO-ZDXOVATRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.51, ALogP 1.31, HBA 11, HBD 5, PSA 160.8, QED 0.26
Compound (SMILES): CCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: VZKDFUYTJCVISC-UMCMBGNQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.54, ALogP 1.7, HBA 11, HBD 5, PSA 160.8, QED 0.24
Compound (SMILES): CCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: CIAZIQZDFDQJDY-PTGPVQHPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 506.56, ALogP 2.09, HBA 11, HBD 5, PSA 160.8, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CATQJVYULSTQBK-KOQODJNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 897.1, ALogP -2.18, HBA 12, HBD 16, PSA 404.89, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VCNBKBCCDNXXFZ-UNHORJANSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1042.19