lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-UEECLIOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(Cc2cccc(O)c2)C1
InChIKey: OBFLBZWBONPHJO-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 580.57, ALogP 4.89, HBA 6, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(Cc2ccc(O)cc2)C1
InChIKey: SBSZTSRQMMKWHY-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 580.57, ALogP 4.89, HBA 6, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): Cc1ccccc1CC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IDZPDGNBPKADKC-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 578.6, ALogP 5.49, HBA 5, HBD 1, PSA 60.85, QED 0.39
Compound (SMILES): Cc1cccc(CC2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: UCYRDIDDQQLXJK-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 578.6, ALogP 5.49, HBA 5, HBD 1, PSA 60.85, QED 0.39
Compound (SMILES): Cc1ccc(CC2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: LSLMNJRTAAXMPC-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 578.6, ALogP 5.49, HBA 5, HBD 1, PSA 60.85, QED 0.39
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(Cc2ccncc2)C1
InChIKey: PRXHZZRWPPUJSP-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 565.56, ALogP 4.58, HBA 6, HBD 1, PSA 73.74, QED 0.44
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CC2CCCCC2)C1
InChIKey: AUHIOBLFXMCJPQ-FQEVSTJZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.62, ALogP 5.91, HBA 5, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CC2CCOCC2)C1
InChIKey: ZIIICKIMOSZOAK-IBGZPJMESA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 572.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CN2CCOCC2)C1
InChIKey: QAIPKSPQMAFRIQ-SFHVURJKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.58, ALogP 3.27, HBA 7, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LJKUKPPCBQEXTR-LPHOPBHVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 587.61, ALogP 3.66, HBA 7, HBD 1, PSA 73.32, QED 0.52
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIKey: XYVKOMVNXJFBFF-RBBKRZOGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 518.62, ALogP 4.21, HBA 6, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIKey: XYVKOMVNXJFBFF-UNMCSNQZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 518.62, ALogP 4.21, HBA 6, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-XJABCFGWSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YDLPLFFRQFVSRQ-GFCCVEGCSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 488.48, ALogP 3.96, HBA 5, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YDLPLFFRQFVSRQ-LBPRGKRZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.48, ALogP 3.96, HBA 5, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): C[C@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1S(=O)(=O)c1cccs1
InChIKey: PGKMOZLFWLFGIV-LBPRGKRZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 488.48, ALogP 3.96, HBA 5, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1S(=O)(=O)c1cccs1
InChIKey: PGKMOZLFWLFGIV-GFCCVEGCSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.48, ALogP 3.96, HBA 5, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): CC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BUHFNAUZQXQNCH-AWEZNQCLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.5, ALogP 4.35, HBA 5, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): CC(C)[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SLCPQYPWOFFJNG-MRXNPFEDSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 516.53, ALogP 4.6, HBA 5, HBD 1, PSA 60.85, QED 0.59
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIKey: XZEBKNCDKCDYQZ-LJQANCHMSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 550.55, ALogP 5.31, HBA 5, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: AWNCHMGZVLPMGJ-FQEVSTJZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 564.57, ALogP 5.18, HBA 5, HBD 1, PSA 60.85, QED 0.42
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(Cc2ccccc2O)C1
InChIKey: MNJILEVDEUZNTI-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 580.57, ALogP 4.89, HBA 6, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CNc1cc(N2CCC(CN)(c3ccc(Cl)c(Cl)c3)CC2)ncn1
InChIKey: MKPBZBVZBHHZGM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.3, ALogP 3.32, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCN(c2cc(N)ncn2)CC1
InChIKey: COSCWMOBFOBSAO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.27, ALogP 2.86, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)c1Cl
InChIKey: AZCOXSYRCOKPBI-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 360.85, ALogP 0.93, HBA 6, HBD 2, PSA 101.37, QED 0.84
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccc(Cl)cc3)CC2)c1Cl
InChIKey: SSFWFZBIPWHUFP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.29, ALogP 1.58, HBA 6, HBD 2, PSA 101.37, QED 0.82
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccc(Cl)cc3)CC2)c1Br
InChIKey: OWZITGLREJNFEI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.75, ALogP 1.69, HBA 6, HBD 2, PSA 101.37, QED 0.75
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)c1Br
InChIKey: SMSQVCPBDITJAV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.3, ALogP 1.04, HBA 6, HBD 2, PSA 101.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N/CCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: MOOZFZXDLNKCFZ-FNTLCPBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 52140 nM (pChEMBL 4.28000020980835)
Descriptors: MW 574.77, ALogP 8.67, HBA 5, HBD 3, PSA 82.53, QED 0.08
Compound (SMILES): CC(C)=CCc1c(O)c(/C=N/CCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: FKHTUIJULCNIDO-GUBAARJWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 19370 nM (pChEMBL 4.710000038146973)
Descriptors: MW 544.74, ALogP 8.66, HBA 4, HBD 3, PSA 73.3, QED 0.09
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N/CCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: CTJAAWWQYIKUKG-QLQYKETESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 64320 nM (pChEMBL 4.190000057220459)
Descriptors: MW 546.72, ALogP 7.89, HBA 5, HBD 3, PSA 82.53, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)cc1
InChIKey: CPCFONIGYZBLTL-PMACEKPBSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 ion channel (unknown origin) expressed in CHO cells by Rb(+) efflux assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.49, ALogP 3.5, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)cc1
InChIKey: GFXRQWDCYZXLOE-PMACEKPBSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 ion channel (unknown origin) expressed in CHO cells by Rb(+) efflux assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.49, ALogP 3.19, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCCC(=O)N2)c1
InChIKey: HABQUHFLUYTTAD-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.46, ALogP 2.56, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(CC[C@@H]2CCC(=O)N2)Cc2ccc(F)cc2)c1
InChIKey: ARVFYRKZIRMPGZ-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.46, ALogP 2.56, HBA 4, HBD 1, PSA 90.27, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@H]1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: NWRAVKHTEUVIEA-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.46, ALogP 2.51, HBA 4, HBD 0, PSA 81.48, QED 0.74
Compound (SMILES): CCN1C(=O)CC[C@H]1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: ZKFMDZYNXFFEJW-IBGZPJMESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.49, ALogP 2.9, HBA 4, HBD 0, PSA 81.48, QED 0.7
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(CCc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)c1
InChIKey: MXMQQNBBFTZXDR-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 2.21, HBA 4, HBD 1, PSA 90.27, QED 0.77
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C[C@@H]2CCC(=O)N2)c1
InChIKey: WJSZITUMFNMZDL-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.89, ALogP 2.68, HBA 4, HBD 1, PSA 90.27, QED 0.8
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2cccc(Cl)c2)C[C@@H]2CCC(=O)N2)c1
InChIKey: UUCPJRCHQNTXFE-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.89, ALogP 2.68, HBA 4, HBD 1, PSA 90.27, QED 0.8
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@@H]2CCC(=O)N2)c1
InChIKey: KLNILPUJBKLJSM-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.68, HBA 4, HBD 1, PSA 90.27, QED 0.8
Compound (SMILES): CN1C(=O)CC[C@H]1CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: DTIVJQRSEIQARV-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.92, ALogP 3.02, HBA 4, HBD 0, PSA 81.48, QED 0.72
Compound (SMILES): NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2F)cc1
InChIKey: RJGXILPGUGXXBG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.42, ALogP 3.46, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1F)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIKey: YMQJUFBQTKQCPQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.42, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccccn1
InChIKey: ZHCMIAZKTLUANT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.41, ALogP 3.75, HBA 3, HBD 0, PSA 50.27, QED 0.66
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)N1
InChIKey: PZTBVDSPNFPIQE-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 380.42, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)N1
InChIKey: LXQOXNWOZATWEB-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 362.43, ALogP 2.3, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(F)c2)N1
InChIKey: DASVEQQGLSLEPU-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.42, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(Cl)c2)N1
InChIKey: ZRKHTEJYISNKOY-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.87, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)N1
InChIKey: DSJXRQPKRIZJTO-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.32, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)c1
InChIKey: LSUQMKATOZOVDX-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.45, ALogP 2.3, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc3c2OCCO3)N1
InChIKey: CDPGVEXPDKAFOA-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 2.07, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)c1
InChIKey: BZCHYPMZULUXMU-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 440.52, ALogP 1.7, HBA 5, HBD 1, PSA 100.62, QED 0.71
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)c1
InChIKey: QVUBGCKCYFWVIS-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.44, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.82
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)cc1
InChIKey: IEFOEYPPGZZFSC-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.82
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)C[C@@H]1CCC(=O)N1
InChIKey: UOBNHEDWNKBQAD-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.82
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@H]2CCC(=O)N2)c1
InChIKey: QVUBGCKCYFWVIS-QGZVFWFLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.44, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.82
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
InChIKey: CAPKWGXKALABBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.36, ALogP 2.02, HBA 3, HBD 3, PSA 66.05, QED 0.58
Compound (SMILES): COc1cc2c3c(n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: GILUJYQXMZIWKE-AQKDONEWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 485.45, ALogP 0.03, HBA 11, HBD 4, PSA 156.91, QED 0.28
Compound (SMILES): COc1cc2c3c(n(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: VGKRXHYNCAKGTQ-LAVBLKDHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 515.47, ALogP -0.61, HBA 12, HBD 5, PSA 177.14, QED 0.2
Compound (SMILES): COc1cc2c3c(n(C[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: KXXXHBGKEUKCIX-MWUZNUMZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 527.48, ALogP -0.2, HBA 12, HBD 4, PSA 166.14, QED 0.27
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: PYBYUVJUBBRBGK-QINHECLXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 426.38, ALogP 0.2, HBA 9, HBD 4, PSA 163.13, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H](O)[C@@H](O)[C@H](O)CO
InChIKey: PYBYUVJUBBRBGK-JXXFODFXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.38, ALogP 0.2, HBA 9, HBD 4, PSA 163.13, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@H](O)[C@@H](O)[C@H](O)CO
InChIKey: PYBYUVJUBBRBGK-RZQQEMMASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 426.38, ALogP 0.2, HBA 9, HBD 4, PSA 163.13, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: DUOLBKBRPQDGMB-IMAQQZIHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 456.41, ALogP -0.44, HBA 10, HBD 5, PSA 183.36, QED 0.18
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WVBWEHLPHVWCOK-NYURKCDNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.42, ALogP -0.04, HBA 10, HBD 4, PSA 172.36, QED 0.24
Compound (SMILES): COc1c(-c2cc(-c3cccnc3)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c(OC)c2occc12
InChIKey: NVBQPBUVZRTGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.51, ALogP 3.72, HBA 9, HBD 2, PSA 142.7, QED 0.37
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DHBNTPNLOIHYEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 475.53, ALogP 4.62, HBA 7, HBD 1, PSA 109.58, QED 0.38
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WRZNQBYALMOKGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 509.97, ALogP 5.27, HBA 7, HBD 1, PSA 109.58, QED 0.33
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: JTVXMDDKBLTKHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.52, ALogP 4.76, HBA 7, HBD 1, PSA 109.58, QED 0.37
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: RTDWEGLAYPOTJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.52, ALogP 5.64, HBA 7, HBD 1, PSA 109.58, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to New Zealand White rabbit factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2[C@@H]2C[C@H](c3ccccc3)c3cc(C(=N)N)ccc3N2)c(C(=O)O)c1
InChIKey: VLLIPYLLTCVTAW-JOMNFKBKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccccc1C(=O)O)N2
InChIKey: APICUSVEFPZFHO-SQHAQQRYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 447.54, ALogP 6.02, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccc(C(=O)O)cc1C(=O)O)N2
InChIKey: WUANZGDSZKKACG-KCWPFWIISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccc(C(=O)O)cc1)N2
InChIKey: LAGZWXQAPTXYPK-SQHAQQRYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.54, ALogP 6.02, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@H](c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: FVIKWIZJEHFVFM-JOMNFKBKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cccc(-c3ccc(C(=O)O)cc3C(=O)O)c1)N2
InChIKey: PMWRXNVWMBGPGS-KCWPFWIISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(=O)O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: CDBBJSUEGGAIBC-JTSJOTPCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.57, ALogP 5.9, HBA 4, HBD 5, PSA 136.5, QED 0.16
Compound (SMILES): CC[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(=O)O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: QCCBSIOLUVRTDM-GMCHKSTQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 519.6, ALogP 6.29, HBA 4, HBD 5, PSA 136.5, QED 0.14
Compound (SMILES): CCC[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(=O)O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: ZGAYOADRKQLFFL-RYCFQHDISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 533.63, ALogP 6.68, HBA 4, HBD 5, PSA 136.5, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-JTSJOTPCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CNC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: RCSYSMLCXOPQPN-GMCHKSTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 533.63, ALogP 5.95, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(NS(C)(=O)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: XWBQFMMPWUSKOQ-QCENPCRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 554.67, ALogP 5.57, HBA 5, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C#N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: NCCXQVPHZNQSTL-QCENPCRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 486.58, ALogP 6.07, HBA 4, HBD 4, PSA 122.99, QED 0.2
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: YLLZZNUFLBTSLI-BHBYDHKZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.58, ALogP 5.78, HBA 4, HBD 5, PSA 125.22, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: XYDDZKJDKLNMIW-GMCHKSTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 519.6, ALogP 5.99, HBA 5, HBD 4, PSA 125.5, QED 0.14
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccccc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: AYIJJQHMZAEQKE-BHBYDHKZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.57, ALogP 6.2, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: SVILEEMGSURAHJ-BHDXBOSCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 518.62, ALogP 6.16, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: CFKKGUPQYOIHDW-GMCHKSTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.62, ALogP 5.56, HBA 4, HBD 5, PSA 128.3, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: QIUQNADCFNLUMP-BFGHFXMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 546.67, ALogP 6.34, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: OEWWUNXHZFVOFC-BZKUTMRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 518.66, ALogP 6.26, HBA 4, HBD 4, PSA 102.44, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: WRNGAOHSTXIBEP-LWQYYNMXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.7, ALogP 6.73, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-DLFZDVPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2
InChIKey: XUJJWQQLMFLJKO-SQHAQQRYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.55, ALogP 5.61, HBA 4, HBD 5, PSA 125.22, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(N)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: JSAVQZKLVBVNMF-JTSJOTPCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 519.61, ALogP 4.88, HBA 5, HBD 6, PSA 168.31, QED 0.12
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XWNRUKYKXZBAON-RYCFQHDISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 561.64, ALogP 5.26, HBA 5, HBD 6, PSA 171.39, QED 0.13
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: SEMWZCPBRLBVAX-ZBWWXOROSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 575.67, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.12
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XULJUQRQXLWPOJ-LWQYYNMXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 589.7, ALogP 6.04, HBA 5, HBD 6, PSA 171.39, QED 0.1