lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c3c(n(CCC(=O)O)c2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: ZHEVHMGOEMGZIZ-HHHXNRCGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 540.45, ALogP 5.3, HBA 6, HBD 2, PSA 102.04, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(CCC(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: KPJWUKSEMFQHIW-JGCGQSQUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 568.08, ALogP 5.78, HBA 6, HBD 2, PSA 102.04, QED 0.26
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: IHHHNAHSZOZUGR-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 485.38, ALogP 3.49, HBA 7, HBD 2, PSA 97.34, QED 0.46
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(C(C)O)C3
InChIKey: PJDJHOJIOCPXKM-PYFQUHSISA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 499.4, ALogP 3.88, HBA 7, HBD 2, PSA 97.34, QED 0.44
Compound (SMILES): Cc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: SILRZZWCKSMQPX-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.03, ALogP 5.31, HBA 6, HBD 1, PSA 77.11, QED 0.36
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)C2
InChIKey: QJNZKFJOPPTHOL-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO-K1 cells assessed as beta-arrestin recruitment after 60 mins by chemiluminescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CCN(C)c1cc(C)nc2c1N(CCCCF)C(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: WNKKSOFNVWHNQE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 491.45, ALogP 5.97, HBA 4, HBD 0, PSA 39.68, QED 0.43
Compound (SMILES): Cc1cc(Oc2ncnc3sc4c(c23)CCCC4)ccc1NC(=O)Nc1cccc(Br)c1
InChIKey: KFLIEZCTIPHBCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.43, ALogP 7.08, HBA 5, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: WLKMXZAOYIRUBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 529.85, ALogP 7.42, HBA 5, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: AMJJQPUGCNBPGG-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 400.39, ALogP 3.58, HBA 7, HBD 3, PSA 120.84, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: NWBXUAVHIPGIAT-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 34460 nM (pChEMBL 4.460000038146973)
Descriptors: MW 400.39, ALogP 3.58, HBA 7, HBD 3, PSA 120.84, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: WJZIBTLHYPCRFA-FSJBWODESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 29150 nM (pChEMBL 4.539999961853027)
Descriptors: MW 416.39, ALogP 3.28, HBA 8, HBD 4, PSA 141.07, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1O)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: VZDCOBRFHSGPIX-FSJBWODESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.39, ALogP 3.28, HBA 8, HBD 4, PSA 141.07, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: FDRXFWYOHVKBSR-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 64120 nM (pChEMBL 4.190000057220459)
Descriptors: MW 429.39, ALogP 3.78, HBA 8, HBD 2, PSA 143.75, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: XSHZWCZKULYMQO-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 44160 nM (pChEMBL 4.360000133514404)
Descriptors: MW 429.39, ALogP 3.78, HBA 8, HBD 2, PSA 143.75, QED 0.27
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: MIEBKONFBHEDLE-FOKLQQMPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 82160 nM (pChEMBL 4.079999923706055)
Descriptors: MW 432.39, ALogP 2.99, HBA 9, HBD 5, PSA 161.3, QED 0.24
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3nnc(-c4ccccc4O)o3)cc2)cc1O
InChIKey: MWWMBWAQYXZKMM-ZMOGYAJESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.42, ALogP 3.59, HBA 8, HBD 3, PSA 130.07, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: DGXYGFFPAOQYMB-FOKLQQMPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 432.39, ALogP 2.99, HBA 9, HBD 5, PSA 161.3, QED 0.14
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: KOINBABFWWELBD-ZMOGYAJESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 86120 nM (pChEMBL 4.070000171661377)
Descriptors: MW 418.84, ALogP 4.53, HBA 6, HBD 2, PSA 100.61, QED 0.37
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(-c3nnc(-c4ccccc4O)o3)cc2)c1
InChIKey: UGJNWFPIVWNSTL-ZMOGYAJESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 88140 nM (pChEMBL 4.050000190734863)
Descriptors: MW 430.42, ALogP 3.59, HBA 8, HBD 3, PSA 130.07, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: MRARDWYLFOLQLX-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.39, ALogP 3.58, HBA 7, HBD 3, PSA 120.84, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: CUCILHUQGFKHIG-YDZHTSKRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate assessed as p-nitrophenol formation after 30 mins by multiplate reader analysis
Measurement: IC50 = 42260 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.38, ALogP 3.27, HBA 7, HBD 2, PSA 113.5, QED 0.4
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccncc2)C(C)C)nn1
InChIKey: FSMFTHPDNIOSTO-GHZUAHJPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.56, ALogP 5.27, HBA 7, HBD 1, PSA 81.93, QED 0.24
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccncc2)C(C)C)nn1
InChIKey: ZMTYWFIGVVVFSK-SYCQMTRVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 535.54, ALogP 4.91, HBA 7, HBD 1, PSA 99, QED 0.26
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1
InChIKey: NRDAGRURPLJETJ-QVWGJOIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.65, ALogP 6.48, HBA 8, HBD 1, PSA 81.93, QED 0.14
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncsc3c2)C(C)C)nn1
InChIKey: VCCYIWMCXDRTJQ-GPIXMLASSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 591.63, ALogP 6.12, HBA 8, HBD 1, PSA 99, QED 0.16
Compound (SMILES): CC(C)[C@](C)(NCc1ccc2ncsc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIKey: LCNNMCFKBKHPHV-OHMHCFLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 627.69, ALogP 4.73, HBA 10, HBD 1, PSA 116.07, QED 0.17
Compound (SMILES): COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1
InChIKey: BFNJAXKMPJHXHW-OHMHCFLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.62, ALogP 5.33, HBA 9, HBD 1, PSA 91.16, QED 0.17
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C2CCCC2)nn1
InChIKey: OQDQGSSUGQXEKZ-POYPGSECSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.69, ALogP 7.02, HBA 8, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1
InChIKey: RSSMYFQRFUEXTN-JKDDQTOVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 653.72, ALogP 5.26, HBA 10, HBD 1, PSA 116.07, QED 0.15
Compound (SMILES): COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C2CCCC2)nn1
InChIKey: XNOSHWKNNVMTIA-JKDDQTOVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 605.66, ALogP 5.87, HBA 9, HBD 1, PSA 91.16, QED 0.15
Compound (SMILES): CC(C)[C@](C)(NCc1ccc2occc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIKey: CLEDCFNOFQFOGX-QVWGJOIVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 610.63, ALogP 4.87, HBA 9, HBD 1, PSA 116.32, QED 0.17
Compound (SMILES): C[C@@](NCc1ccc2occc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1
InChIKey: ZDDOCTLDSWCEMH-POYPGSECSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 636.67, ALogP 5.4, HBA 9, HBD 1, PSA 116.32, QED 0.15
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C(C)C)nn1
InChIKey: GFKPWKCDJBRXQK-OHMHCFLMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 561.58, ALogP 4.92, HBA 9, HBD 1, PSA 99.23, QED 0.18
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1
InChIKey: GJWDUYBKAOXWIS-JKDDQTOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 587.62, ALogP 5.45, HBA 9, HBD 1, PSA 99.23, QED 0.16
Compound (SMILES): CC(C)[C@](C)(NCc1ccn2nccc2n1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIKey: CROWHGLIUOMOOH-SYCQMTRVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 611.62, ALogP 3.16, HBA 11, HBD 1, PSA 133.37, QED 0.18
Compound (SMILES): COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1
InChIKey: STUFFQIGUGGQAV-QVWGJOIVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 589.59, ALogP 4.3, HBA 10, HBD 1, PSA 108.46, QED 0.18
Compound (SMILES): COc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: YACPQHDRWPIYKE-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.03, ALogP 5.01, HBA 7, HBD 1, PSA 86.34, QED 0.35
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(F)c1)C3
InChIKey: VJYKTLACOLOLRQ-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 549.44, ALogP 5.79, HBA 6, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(Cl)c1)C3
InChIKey: FRVGYXZANHABGS-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 565.89, ALogP 6.31, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(C(F)(F)F)c1)C3
InChIKey: FPQHMOYXJMVTPZ-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 599.44, ALogP 6.67, HBA 6, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)cc1)C3
InChIKey: DXZFALOBMNPJEG-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.44, ALogP 5.79, HBA 6, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)c(F)c1)C3
InChIKey: ZKHAIGINGNTPHI-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 567.43, ALogP 5.93, HBA 6, HBD 1, PSA 77.11, QED 0.29
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cn(C(C)C)nn1)C3
InChIKey: YEVXARZSSLMMSC-HHHXNRCGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.48, ALogP 4.83, HBA 9, HBD 1, PSA 107.82, QED 0.33
Compound (SMILES): Cc1cccc([C@@]2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: GDKLRIIQMHFBBA-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 545.47, ALogP 5.96, HBA 6, HBD 1, PSA 77.11, QED 0.3
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4cc(C(=O)O)ccc42)cc1Cl)C3
InChIKey: HHIOZKIZFWMNIY-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 513.99, ALogP 5.01, HBA 6, HBD 2, PSA 101.52, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)cc1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: DAMMZTUDSVIXKV-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 516.43, ALogP 6.11, HBA 5, HBD 1, PSA 64.74, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)c(C)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BTZKPDWDHQLORI-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.46, ALogP 6.42, HBA 5, HBD 1, PSA 64.74, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)c(C1CC1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: OPVBHSIFLWHKGK-WJOKGBTCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.5, ALogP 6.99, HBA 5, HBD 1, PSA 64.74, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: DJGUBBADOYWZOF-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 584.43, ALogP 7.13, HBA 5, HBD 1, PSA 64.74, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c(C#N)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: PVFYRMJGVOONGW-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 541.44, ALogP 5.98, HBA 6, HBD 1, PSA 88.53, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(C(N)=O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BLOJGDCGTQHUIP-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 559.46, ALogP 5.21, HBA 6, HBD 2, PSA 107.83, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)c(/C=N/O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: KADGWWNGWDVWRO-YVHDKSSSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 559.46, ALogP 5.92, HBA 7, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: WZRIVHMKQUKSQX-SSEXGKCCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 574.47, ALogP 5.74, HBA 6, HBD 2, PSA 102.04, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: CGWZXUWWYNMSOY-JIYSSPMYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 586.48, ALogP 6.21, HBA 6, HBD 2, PSA 102.04, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c(-c1nn[nH]n1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BDEUEKRABOPETA-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.47, ALogP 5.29, HBA 8, HBD 2, PSA 119.2, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)c(-c1cncc(N)c1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: ACFUBFDUHAXJOX-MGBGTMOVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 608.53, ALogP 6.75, HBA 7, HBD 2, PSA 103.65, QED 0.23
Compound (SMILES): CO/N=C(\NCc1nc(Cl)cnc1N)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: FESLGTJKXVKQJN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.89, ALogP 3.18, HBA 7, HBD 4, PSA 135.78, QED 0.33
Compound (SMILES): CO/N=C(\NCc1nc(Cl)cnc1N)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: WARRIGNVGDVHIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.98, ALogP 4.81, HBA 6, HBD 3, PSA 117.76, QED 0.19
Compound (SMILES): N#C/N=C(\NCc1nc(Cl)cnc1N)Nc1ccccc1
InChIKey: RTEBIVSOCWILBW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.74, ALogP 1.75, HBA 5, HBD 3, PSA 112.01, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(N/C(=N/C#N)NCc2nc(Cl)cnc2N)cc1
InChIKey: KOYCAXGCKHRQDL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 416.87, ALogP 3.1, HBA 7, HBD 4, PSA 150.34, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1
InChIKey: URXNAPHTFHSBQM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(COCCF)c3ccccc3n2)cc1
InChIKey: JYMCSCIAJUFYHR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 468.53, ALogP 5.76, HBA 6, HBD 0, PSA 62.06, QED 0.26
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCF)c3ccccc3n2)cc1
InChIKey: ZZIXDIYDBIJQIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: GLFACMAFGVDYNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: QYRGLBJGSBKUII-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(NCCF)c3ccccc3n2)cc1
InChIKey: KHTTXEUOVUGUNY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(-n3cc(CCF)nn3)c3ccccc3n2)cc1
InChIKey: VGNZBEMBWAXVEK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3cc(F)ccc3n2)cc1
InChIKey: ACOOVXAIHUBKJQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): CC(C)n1nc(Nc2cc(C(F)(F)F)ccn2)cc1C1CCNCC1
InChIKey: VBUUATKGJOATLP-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as inhibition constant
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.39, ALogP 4.09, HBA 5, HBD 2, PSA 54.77, QED 0.87
Compound (SMILES): CC(C)n1nc(Nc2cc(C#N)ccn2)cc1C1CCNCC1
InChIKey: PZXSYKGUMOGQBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.41, ALogP 2.94, HBA 6, HBD 2, PSA 78.56, QED 0.91
Compound (SMILES): CC(C)n1nc(Nc2ccc(C(F)(F)F)cn2)cc1C1CCNCC1
InChIKey: LWUXDDYFWFDWIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 353.39, ALogP 4.09, HBA 5, HBD 2, PSA 54.77, QED 0.87
Compound (SMILES): CC(C)n1nc(Nc2ccc(C#N)cn2)cc1C1CCNCC1
InChIKey: LHWIBHWWBNTXNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 310.41, ALogP 2.94, HBA 6, HBD 2, PSA 78.56, QED 0.91
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)c1
InChIKey: YRPUWZXFERSRBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.49, ALogP 3.83, HBA 7, HBD 1, PSA 79, QED 0.78
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCOC3)n2)c1
InChIKey: KVTRUPCBRDHKMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.48, ALogP 2.43, HBA 8, HBD 1, PSA 88.23, QED 0.83
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCOCC3)n2)c1
InChIKey: KPPZIEYLSOODNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.51, ALogP 2.82, HBA 8, HBD 1, PSA 88.23, QED 0.81
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(CC3CCC3)n2)c1
InChIKey: KOFKETXAQRCNNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 1, PSA 79, QED 0.81
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CN(C4COC4)C3)n(C3CCCC3)n2)c1
InChIKey: BPCISKGSUMOXTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.45, ALogP 2.81, HBA 7, HBD 1, PSA 79, QED 0.88
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)C3)n(C3CCCC3)n2)c1
InChIKey: HPCAFTNDPHAAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.48, ALogP 3.2, HBA 7, HBD 1, PSA 79, QED 0.86
Compound (SMILES): Cc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VODIBEKGROJAHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.49, ALogP 4.91, HBA 5, HBD 2, PSA 85.22, QED 0.4
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VBRNRWNSGONDTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.56, ALogP 4.66, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C2CCc3ccccc3C2)cc1)C(C)(C)C
InChIKey: WXOJOIKZSGFXBV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.59, ALogP 6.16, HBA 5, HBD 2, PSA 76.66, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)c2ccc3cc(O)ccc3c2)cc1)C(C)(C)C
InChIKey: DKMPGPLTDKVWKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.56, ALogP 6.53, HBA 6, HBD 3, PSA 96.89, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: SGESIPDKLALEBV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.6, ALogP 6.89, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: QCMULFLQOVFSLL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.65, ALogP 6.61, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: VJCPBIMLOKZOOV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.65, ALogP 6.75, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: VOBOTDLEFOMTNT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 504.65, ALogP 6.96, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)Cc2ccc3ccccc3c2)cc1)C(C)(C)C
InChIKey: HFTWEOCNZSOXLB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 496.59, ALogP 6.75, HBA 5, HBD 2, PSA 76.66, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(COC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: MKPLZFRAHWWSHO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 7, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(C)cc2)cc1
InChIKey: NQXHYCLLEXUMMB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.81, ALogP 8.72, HBA 4, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): Fc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: XWPFDDKBZDUUMZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.74, ALogP 8.38, HBA 4, HBD 4, PSA 48.12, QED 0.13
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Br)cc1
InChIKey: ZRVVJFUNIXEJSB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 676.55, ALogP 9.63, HBA 4, HBD 4, PSA 48.12, QED 0.11
Compound (SMILES): COc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(OC)cc2)cc1
InChIKey: RCJBTBKQOOZEEF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 578.81, ALogP 8.12, HBA 6, HBD 4, PSA 66.58, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WVEOSRKEXVCBTQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 608.75, ALogP 7.92, HBA 8, HBD 4, PSA 134.4, QED 0.06
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JRIQDVMWUWFCHY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 654.75, ALogP 10.14, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): Cc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(C)c2)c1
InChIKey: IANUKFIYWJQRJO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 546.81, ALogP 8.72, HBA 4, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): Fc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(F)c2)c1
InChIKey: SRMHESRSPWLPFU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 554.74, ALogP 8.38, HBA 4, HBD 4, PSA 48.12, QED 0.13
Compound (SMILES): S=C(Nc1cccc(Br)c1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1cccc(Br)c1
InChIKey: DPMRWHMJIUKUBD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 676.55, ALogP 9.63, HBA 4, HBD 4, PSA 48.12, QED 0.11
Compound (SMILES): COc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(OC)c2)c1
InChIKey: YCGXOMZMTMQQHW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 578.81, ALogP 8.12, HBA 6, HBD 4, PSA 66.58, QED 0.12
Compound (SMILES): O=[N+]([O-])c1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: AGGSQWDZUPCRDU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 608.75, ALogP 7.92, HBA 8, HBD 4, PSA 134.4, QED 0.06
Compound (SMILES): N=C(N)c1ccc(CC2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc23)cc1
InChIKey: YRUNQZDBRJCRRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins by spectrophotometer analysis
Measurement: IC50 = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.57, ALogP 3.33, HBA 6, HBD 4, PSA 137.33, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)c(C(O)C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: SFRFFVMMZJBUPU-ZBAATNBSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 614.46, ALogP 6.7, HBA 6, HBD 2, PSA 84.97, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c(C(N)=O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: VMFPNMKJFRPSDG-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 525.01, ALogP 4.55, HBA 6, HBD 2, PSA 107.83, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: VUKFBYKRFHVOJX-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526, ALogP 5.15, HBA 6, HBD 2, PSA 102.04, QED 0.33