lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NNS(=O)(=O)c1cccc(OCC(=O)O)c1
InChIKey: VVMZMMSACFAMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 246.24, ALogP -0.7, HBA 5, HBD 3, PSA 118.72, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: OJBBUZYWTXUBEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.57, ALogP 4.42, HBA 6, HBD 0, PSA 72.27, QED 0.17
Compound (SMILES): Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1
InChIKey: DNIJCXVBKOHALG-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 2.47, HBA 4, HBD 3, PSA 89.28, QED 0.54
Compound (SMILES): Cc1nc[nH]c1[C@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1
InChIKey: DNIJCXVBKOHALG-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 2.47, HBA 4, HBD 3, PSA 89.28, QED 0.54
Compound (SMILES): Cc1cccn2cc(CN(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)nc12
InChIKey: XLNDVZHABMGNEZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-]
InChIKey: QPPGFHBXOBMEKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 296.24, ALogP 1.65, HBA 4, HBD 1, PSA 112.81, QED 0.25
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1
InChIKey: DORVDWKAIWWCKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.47, ALogP 4.44, HBA 3, HBD 2, PSA 56.94, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: QSKPZDMBULYMDQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated with enzyme for 10 min prior to substrate addition measured for 10 min by microplate reader analysis
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 316.48, ALogP 3.97, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCC(=O)OCCC
InChIKey: DCBIIHXLNZHPSE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated with enzyme for 10 min prior to substrate addition measured for 10 min by microplate reader analysis
Measurement: IC50 = 22340 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.48, ALogP 6.03, HBA 2, HBD 0, PSA 26.3, QED 0.27
Compound (SMILES): COc1cc(O)c(C2CC(=O)c3c(O)cc(O)cc3O2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: CZVSHXUUSIQWSO-LZYBPNLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O
InChIKey: CGAAHNXTXSLXAJ-VIZOYTHASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1cc(O)c(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: QGNFPYTXEYXYEC-LZYBPNLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): O=c1c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: JPUKWEQWGBDDQB-HBDJNLTOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1cc2occ(-c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC
InChIKey: BIKQENFVXXAJHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.55, ALogP 5.52, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccccc2O)c(O)c1
InChIKey: WXKGIKMSFYUBCB-CXUHLZMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33gammaP]ATP and phosphotidylinositol as substrate by scintillation proximity assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)c(O)c1
InChIKey: RBYBFMYIRADPOP-CAOOACKPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33gammaP]ATP and phosphotidylinositol as substrate by scintillation proximity assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 304.73, ALogP 2.82, HBA 4, HBD 3, PSA 81.92, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)c(O)c1
InChIKey: HQGGZGLRQCESPG-CAOOACKPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33gammaP]ATP and phosphotidylinositol as substrate by scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.18, ALogP 2.93, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(O)c1
InChIKey: CFKCSCXVUVWCSD-CNHKJKLMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33gammaP]ATP and phosphotidylinositol as substrate by scintillation proximity assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.18, ALogP 3.48, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)c(O)c1
InChIKey: IKAZUYJJYSAFIE-CNHKJKLMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33gammaP]ATP and phosphotidylinositol as substrate by scintillation proximity assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.08, ALogP 3.7, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
InChIKey: KWFTYDGRPMABTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 49060 nM (pChEMBL 4.309999942779541)
Descriptors: MW 288.29, ALogP 0.34, HBA 6, HBD 3, PSA 124.76, QED 0.7
Compound (SMILES): CSc1nc2sc3cc(Cl)ccc3n2c(=N)c1C#N
InChIKey: DBXRPBBLKKNERM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate by EROD assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.8, ALogP 3.28, HBA 6, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2cccc3ccccc23)C(=O)O)CCCC1
InChIKey: KSOASEWBNJYDOA-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 442.58, ALogP 3.34, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)CCCC1
InChIKey: IDLWKPJGMGTZRW-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 442.58, ALogP 3.34, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1
InChIKey: YKSVTDRPPKKFOZ-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.67, ALogP 4.23, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1
InChIKey: HXSGBZBEJQOGEJ-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.65, ALogP 3.91, HBA 5, HBD 4, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccco3)cc2)C(=O)O)CCCC1
InChIKey: OTENDJVSLXDEDQ-IJHRGXPZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.58, ALogP 3.44, HBA 5, HBD 4, PSA 108.64, QED 0.43
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)CCCC1
InChIKey: BULXZQWTOSDTRR-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 810.96 nM (pChEMBL 6.090000152587891)
Descriptors: MW 503.06, ALogP 4.5, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)O)CCCC1
InChIKey: OSFFKNHVPHMPFH-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 650.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.61, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccc(CC(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cc1
InChIKey: ISGSIHDOIVOYOM-YANBTOMASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 369.83 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.65, ALogP 3.86, HBA 5, HBD 4, PSA 104.73, QED 0.37
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1
InChIKey: ZSJJOBOSYOMLJX-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 650.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 536.62, ALogP 4.87, HBA 4, HBD 4, PSA 95.5, QED 0.34
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)O)CCCC1
InChIKey: IRHYHTDCCYUMHU-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 561.05 nM (pChEMBL 6.25)
Descriptors: MW 521.05, ALogP 4.64, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: MJEAJLOGMRNZPB-FOIFJWKZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.62, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): CCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: MJEAJLOGMRNZPB-KEKNWZKVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.62, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): CCCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FYKGXPQHPALQCK-OZAIVSQSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 54.08 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.65, ALogP 4.38, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CCCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FYKGXPQHPALQCK-WCSIJFPASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 170.22 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.65, ALogP 4.38, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)C[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VSWMKFWTWGIJGV-OZAIVSQSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC(C)C[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VSWMKFWTWGIJGV-WCSIJFPASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-GHVLARLOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 97.05 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-WUVXKSLISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-APBNVXTGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): O=C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@H](S)CO)CCCC1
InChIKey: IPKPCECYBQKZCG-GFOWMXPYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.56, ALogP 2.19, HBA 5, HBD 5, PSA 115.73, QED 0.37
Compound (SMILES): COC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FPDVGQSEODEEEQ-BPGUCPLFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 11.02 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.59, ALogP 2.84, HBA 5, HBD 4, PSA 104.73, QED 0.4
Compound (SMILES): CO[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: HAGLIWSXXXJOAR-QNGGVGCWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.62, ALogP 3.23, HBA 5, HBD 4, PSA 104.73, QED 0.39
Compound (SMILES): CSCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VBTCEOFCVYGVOQ-FOIFJWKZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.69, ALogP 3.95, HBA 5, HBD 4, PSA 95.5, QED 0.35
Compound (SMILES): O=C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@H](S)Cc2ccccc2)CCCC1
InChIKey: FUPIWNOUZITLIJ-FXDYGKIASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.66, ALogP 4.44, HBA 4, HBD 4, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: PJLGFANHDUKQKS-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.59, ALogP 3.6, HBA 4, HBD 4, PSA 95.5, QED 0.46
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): C/C(=N/NC(N)=S)c1cccc(Br)c1
InChIKey: WJQYKRIBWNZUHM-SDQBBNPISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Non-competitive inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-AMC as substrate assessed as function of velocity after 30 mins
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.17, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(O)cc1O
InChIKey: ORXJQYDSWVMTMS-QHHAFSJGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.15, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1F
InChIKey: GXTYEBAPAVBLBJ-QHHAFSJGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 288.27, ALogP 3.14, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2O)c(C)c1
InChIKey: GAJPXCGUDBOROB-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.31, ALogP 3.61, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)c1ccc(O)cc1O
InChIKey: ZNFYDVRULIMXCR-ORCRQEGFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O
InChIKey: OZKSXJSJFXQLSC-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cc(Cl)ccc1O
InChIKey: BJLBUIYKSNQHQA-GQCTYLIASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2cc(Cl)ccc2O)c1
InChIKey: SLLGOZGTYXBIDT-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 272.73, ALogP 4.25, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: WJDZYSGZLCUOCA-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.73, ALogP 4.25, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)c(C)c1
InChIKey: SZJSECXUIKKWES-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.76, ALogP 4.56, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1cc(Cl)ccc1O
InChIKey: ZMUKNIMFIUDCQJ-GORDUTHDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 290.7, ALogP 3.35, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1F
InChIKey: FLHJWPPFFOMBLA-GORDUTHDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.72, ALogP 4.09, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1OC
InChIKey: SEXLWJRBWGLPOV-ZZXKWVIFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cc(Cl)ccc1O
InChIKey: UFVPVDHVDZHXOB-DAFODLJHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.7, ALogP 3.35, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)c(OC)c1OC
InChIKey: SICLRZDNKYLKFV-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.78, ALogP 3.97, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)c1cc(Cl)ccc1O
InChIKey: GXKYTAXEKMUUPO-DAFODLJHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.7, ALogP 3.06, HBA 5, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(O)ccc1O
InChIKey: NMANELLSWUVZNL-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: PUSIDPHJRGAETF-XBXARRHUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: NNXTWKALQQTMCU-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: VJEJNERJMUAFAT-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(Br)ccc1O
InChIKey: DVTVMWPNOWLUHU-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 319.15, ALogP 3.76, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O
InChIKey: XRAHHIWSKGILGK-FPYGCLRLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 285.26, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: JVRFFDXSUKAISV-DHRITJCHSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.39, ALogP 4.04, HBA 8, HBD 2, PSA 105.29, QED 0.22
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to Rattus norvegicus (rat) H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIKey: JEEONKUKCCZUNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 417.54, ALogP 2.9, HBA 7, HBD 0, PSA 82.82, QED 0.49
Compound (SMILES): Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)c3ccc(Cl)cc3)s2)CC1
InChIKey: YHQNRQDVRDBUNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 406.98, ALogP 3.64, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)c3ccc(C)cc3)s2)CC1
InChIKey: HYWFAVMCIKKRTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 386.57, ALogP 3.3, HBA 5, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)c3ccccc3)s2)CC1
InChIKey: PYTDNLSDJXKYRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 372.54, ALogP 2.99, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2ncc(CCN(C)CCc3ccc(C)cc3)s2)CC1
InChIKey: CPOFMOHPTHHVCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.61, ALogP 3.7, HBA 5, HBD 0, PSA 22.61, QED 0.66
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2ncc(CCN(C)CCc3ccccc3)s2)CC1
InChIKey: HJKQYXNFQOYPNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 372.58, ALogP 3.39, HBA 5, HBD 0, PSA 22.61, QED 0.67
Compound (SMILES): Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIKey: XPJFCFSDHZOQPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.54, ALogP 2.9, HBA 7, HBD 0, PSA 82.82, QED 0.49
Compound (SMILES): Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccc(Cl)cc3)cs2)CC1
InChIKey: KUCMNYUTGWEXDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 406.98, ALogP 3.64, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccc(C)cc3)cs2)CC1
InChIKey: HDXBYEDJLTVPHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.57, ALogP 3.3, HBA 5, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccccc3)cs2)CC1
InChIKey: ISUYFFNBRDGZNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.54, ALogP 2.99, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCCCc3ccccc3)cs2)CC1
InChIKey: ICCDZPPAJKTZAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.66, ALogP 4.56, HBA 5, HBD 0, PSA 22.61, QED 0.47
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCCc3ccccc3)cs2)CC1
InChIKey: XFTHXZRZRDPMGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.64, ALogP 4.17, HBA 5, HBD 0, PSA 22.61, QED 0.53
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCc3ccccc3)cs2)CC1
InChIKey: QCSODCMHQMYJAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)Cc3ccccc3)cs2)CC1
InChIKey: LZNABMQDDVQLFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.56, ALogP 3.35, HBA 5, HBD 0, PSA 22.61, QED 0.72
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCc3ccccc3)cs2)CC1
InChIKey: OIMDNRQXLLBDCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 372.58, ALogP 3.39, HBA 5, HBD 0, PSA 22.61, QED 0.67
Compound (SMILES): Br.Br.Br.CCCN(C)CCc1csc(N2CCN(CCC)CC2)n1
InChIKey: HSNWWHPXCRXKQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.51, ALogP 2.56, HBA 5, HBD 0, PSA 22.61, QED 0.74
Compound (SMILES): Br.Br.Br.CCCN1CCN(c2nc(CCN(C)C)cs2)CC1
InChIKey: FBFZSSIBGVBCMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction
Measurement: Kd = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 282.46, ALogP 1.78, HBA 5, HBD 0, PSA 22.61, QED 0.79
Compound (SMILES): CSc1nc(Nc2cccc(C(=N)N)c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: NCELFAGCLPWPDC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.53, ALogP 3.8, HBA 9, HBD 5, PSA 151.51, QED 0.17
Compound (SMILES): CSc1nc(Nc2ccc(C#N)cc2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: TWECDJVDDORTKE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.5, ALogP 4.39, HBA 9, HBD 3, PSA 125.43, QED 0.41
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc2ccnc3ccccc23)n1
InChIKey: PSCVKOQPIDCCCY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.55, ALogP 5.79, HBA 8, HBD 2, PSA 88.51, QED 0.33
Compound (SMILES): COc1ccc2nccc(Nc3nc(Nc4ccc5nc(C)cc(C)c5c4)nc(SC)n3)c2c1
InChIKey: VSZBUCTXTCDPIA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.57, ALogP 5.8, HBA 9, HBD 2, PSA 97.74, QED 0.3
Compound (SMILES): CSc1nc(Nc2ccc3nc[nH]c3c2)nc(Nc2ccc3nc(C)cc(C)c3c2)n1
InChIKey: WMYUATNLWHZESU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.53, ALogP 5.12, HBA 8, HBD 3, PSA 104.3, QED 0.33
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3nc(Nc4ccc5nc(C)cc(N)c5c4)nc(SC)n3)ccc21
InChIKey: NSVLOYUUJBWPHE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 506.64, ALogP 6.65, HBA 9, HBD 3, PSA 106.57, QED 0.22
Compound (SMILES): CCc1cc(Nc2nc(Nc3ccc4nc(C)cc(N)c4c3)nc(SC)n2)ccn1
InChIKey: YWLYURBPMIMNRX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.53, ALogP 4.48, HBA 9, HBD 3, PSA 114.53, QED 0.39
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)ccc3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: HUOXHERBOCAKOY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.56, ALogP 5.38, HBA 9, HBD 3, PSA 114.53, QED 0.3
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: YSBNFKTUVYZORY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.57, ALogP 5.19, HBA 9, HBD 3, PSA 117.77, QED 0.3
Compound (SMILES): CCN(CC)c1nc(Nc2ccncc2)nc(Nc2ccc3nc(C)cc(C)c3c2)n1
InChIKey: DHBYRFZICLEELZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.52, ALogP 4.77, HBA 8, HBD 2, PSA 91.75, QED 0.45
Compound (SMILES): Cc1cc(N)c2cc(Nc3ccnc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChIKey: FOQCMEHDADMERU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.5, ALogP 4.84, HBA 8, HBD 4, PSA 127.66, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1
InChIKey: ZFPUBCZRHOIAKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 521.34 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.43, ALogP 4.57, HBA 7, HBD 1, PSA 125.64, QED 0.19
Compound (SMILES): N/C(=N\OC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: SZFCJTZLVRJGHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.76, ALogP 3.93, HBA 7, HBD 1, PSA 125.64, QED 0.2
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCN(CCc2ccccc2)CC1
InChIKey: YBERAEMRXSFROV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 241.14 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.44, ALogP 4.37, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: NNTFCTBZVUVGPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 21.29 nM (pChEMBL 7.670000076293945)
Descriptors: MW 489.06, ALogP 4.94, HBA 5, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: SZDQZGJYMCVMNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 47.34 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.86, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: QUDPFNRHCIUVKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 22.78 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.44, ALogP 5.61, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): CSc1cccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)c(F)c3)S2)c1
InChIKey: QCVWUHNHTIUUTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 130.05 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.47, ALogP 3.93, HBA 5, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): O=c1c(Cl)c(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: NJAVHSORYSVNBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 572.72, ALogP 5.95, HBA 6, HBD 0, PSA 54.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(OCC(O)CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: IOMCDXVULWOIFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 263.15 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.96, ALogP 3.81, HBA 8, HBD 1, PSA 91.97, QED 0.42
Compound (SMILES): CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: AYZSLGVHDIBBNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.55, ALogP 3.84, HBA 6, HBD 0, PSA 82.82, QED 0.38
Compound (SMILES): N/C(=N\OC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIKey: RTBDCTZMVWDFMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.32, ALogP 4.3, HBA 7, HBD 1, PSA 125.64, QED 0.14
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/C=C/c1ccccc1
InChIKey: HTRUBIXWGORRMZ-INIGBHMASA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 19380 nM (pChEMBL 4.710000038146973)
Descriptors: MW 440.53, ALogP 4.24, HBA 7, HBD 1, PSA 85.06, QED 0.25
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(Br)cc1
InChIKey: RCLJJWYCDUTSJS-AFUMVMLFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 493.39, ALogP 4.33, HBA 7, HBD 1, PSA 85.06, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIKey: GDJXTASHTKRECU-AFUMVMLFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 11980 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.94, ALogP 4.23, HBA 7, HBD 1, PSA 85.06, QED 0.26
Compound (SMILES): Brc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIKey: JOFDBPPKSYZYNH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 14640 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.34, ALogP 5.38, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(F)c1
InChIKey: ISWRJWSANGFCAX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length Homo sapiens (human) recombinant FAK assessed as remaining ATP content after 4 hr by Kinase-Glo luminescence analysis
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 380.42, ALogP 4.9, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FWHFUMSNBWCTJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIKey: KZADPOZHGFTYPB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.44, ALogP 1.39, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: UEISUQSKOHDXLD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.44, ALogP 1.77, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QSIPGUMUVCAWES-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71