lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2cccc3ccccc23)CC2CCC1O2
InChIKey: YJIWRAUNQQMWPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 236.31, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1O2
InChIKey: OLJSMOSQGDQUGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.31, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): C1=C(c2ccc3cc4ccccc4cc3c2)CC2CCC1O2
InChIKey: OAYRUVPNHCONEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.37, ALogP 5.33, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: ZDKGZTWZRKTUKV-BZBJMRAWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4316.57
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: VRIGUIYRKHXRJN-BZBJMRAWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 4316.57
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: XIPCSYYWFBSFKD-BZBJMRAWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 4316.57
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: DJDGCZWYIRZQHQ-BQXVJLNVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2787.32
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: MIQHJGWVEOELHE-MFILFURTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 3333.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3OCC[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: OHHLDOFPDCTGRE-MFILFURTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3333.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: GTBAWRLXAXXNHL-CXSYDHIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2366.95
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: RVQQPLKLLMDXQS-GRKHOWQISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3081.52
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: QDJXHBINRDTWMT-GRKHOWQISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 3081.52
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cccc(C#N)c2)c1
InChIKey: IMCDWPMGXPGTPU-CMDGGOBGSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 263.3, ALogP 3.46, HBA 3, HBD 0, PSA 50.09, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1OC
InChIKey: KAMGTLAENWAMBY-SOFGYWHQSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 3.47, HBA 4, HBD 0, PSA 59.32, QED 0.63
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: AKEOVDDAHTWBGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.58, ALogP 4.6, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: MIOOLADVEXMJRX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: JAUQXVXTUFWMRU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: KIUVANHMCMVTAT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIKey: BDISELOZERYPQP-PXAZEXFGSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.4, ALogP 1.9, HBA 4, HBD 4, PSA 98.66, QED 0.48
Compound (SMILES): CC(CO)(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: GRSBQGZWMXNGLS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.34, ALogP 1.34, HBA 4, HBD 4, PSA 98.66, QED 0.49
Compound (SMILES): CC(CO)(COc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: NCTBWJKETXSISQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.34, ALogP 2.24, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC(CO)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: USVYJEVSFXUUGQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.34, ALogP 2.13, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC(CO)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: DCGLPMJLSOBEOM-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 299.37, ALogP 2.79, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: HKHLJBBDUOPRQN-UGSOOPFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.37, ALogP 2.52, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): C[C@@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: HKHLJBBDUOPRQN-ACJLOTCBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.37, ALogP 2.52, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CC[C@H](O)[C@@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: VKJROWRLVCWQPU-PKOBYXMFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.4, ALogP 2.91, HBA 4, HBD 3, PSA 78.79, QED 0.54
Compound (SMILES): CC(C)[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: OEIHVBMZXNURRL-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.42, ALogP 3.15, HBA 4, HBD 3, PSA 78.79, QED 0.53
Compound (SMILES): CC(C)C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: MRERSUCOPYRHOW-FPOVZHCZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.45, ALogP 3.54, HBA 4, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCC[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: LPHYIYSLVMHHIT-FPOVZHCZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.45, ALogP 3.69, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): CCOCC[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: KXQHQOVKEMSLRA-FPOVZHCZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.45, ALogP 2.92, HBA 5, HBD 3, PSA 88.02, QED 0.34
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccccc1
InChIKey: WFVASGYQNPHMCF-GMAHTHKFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 377.44, ALogP 3.87, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cccnc1
InChIKey: XDHPXTDIDHKVFF-UNMCSNQZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): C[C@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccccn1
InChIKey: JGQMWGGZNFCDEO-RBBKRZOGSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): Cn1nncc1[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: PBLFEPDGYZAWOZ-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.42, ALogP 2, HBA 7, HBD 3, PSA 109.5, QED 0.43
Compound (SMILES): Cn1ccnc1[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: CGDHSQDXGINIIK-RXVVDRJESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.43, ALogP 2.6, HBA 6, HBD 3, PSA 96.61, QED 0.43
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1c[nH]cn1
InChIKey: IYOHQOLEWXCJEG-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.4, ALogP 2.59, HBA 5, HBD 4, PSA 107.47, QED 0.38
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccn[nH]1
InChIKey: HVRLDARRNDRSNS-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 367.4, ALogP 2.59, HBA 5, HBD 4, PSA 107.47, QED 0.38
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ncco1
InChIKey: VSXVINHDDZVCDN-PXNSSMCTSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.39, ALogP 2.86, HBA 6, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccno1
InChIKey: SIXFEBVKDCSUST-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.39, ALogP 2.86, HBA 6, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccon1
InChIKey: CMPZHCOSUPGFSZ-ICSRJNTNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 368.39, ALogP 2.86, HBA 6, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)NO)no1
InChIKey: GFLUBJYGGPWVEV-FPOVZHCZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.376 nM (pChEMBL 9.430000305175781)
Descriptors: MW 382.42, ALogP 3.16, HBA 6, HBD 3, PSA 104.82, QED 0.43
Compound (SMILES): C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1
InChIKey: YGXYUZQIGNWLTH-FPOVZHCZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 398.42, ALogP 2.35, HBA 7, HBD 4, PSA 125.05, QED 0.34
Compound (SMILES): CC(C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: UQOFIYQZYJCFEY-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 285.34, ALogP 3.15, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: AQGWWMVNCIWILW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 456.42, ALogP 4.31, HBA 6, HBD 2, PSA 103.27, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KQYBFXSWGUYESV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CSVBSUUJDQMTLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(C#N)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: AUKNLBNWJDASQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.43, ALogP 4.18, HBA 7, HBD 2, PSA 127.06, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: HHBCFJBFFOKCIJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.52, ALogP 3.71, HBA 8, HBD 2, PSA 137.41, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: QSCJWBXGGNYDSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SDBFQRSENCVKLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BOLLDKGQXJNMEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BZCNNIGZRWTXTC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIKey: AQRRJVYSRQOMOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.45, ALogP 4.31, HBA 7, HBD 2, PSA 112.5, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: UZBQUMPBVFBISY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: DGZFRSVEFICNRU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 508.86, ALogP 5.1, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: ZRNIZULKPGNHJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: NFAPWSOYWOHGQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 508.86, ALogP 5.1, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: JKOQOPZNRCRLDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 525.31, ALogP 5.61, HBA 6, HBD 2, PSA 103.27, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: WAFSQPKMHPWILD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: QBPDHOLARCGXPO-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 504.9, ALogP 5.52, HBA 6, HBD 2, PSA 103.27, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: OOKNYNWZJJJAMJ-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.44, ALogP 5.01, HBA 6, HBD 2, PSA 103.27, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: OWVQXBNYYIYJCQ-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.44, ALogP 5.01, HBA 6, HBD 2, PSA 103.27, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: HMTUYKXYSLVGDI-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SIMOVLXVNFYMQI-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 522.89, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CIPPBSIONMAVDW-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IJOCSKCDBYPCIX-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.89, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3Cl)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: FPWSVHYYCFRKSO-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 539.34, ALogP 6.17, HBA 6, HBD 2, PSA 103.27, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BCCIICQGSQBPLH-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: VSXBEFLLDLMWSD-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 524.42, ALogP 5.28, HBA 6, HBD 2, PSA 103.27, QED 0.33
Compound (SMILES): CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1ccc(Cl)cc1
InChIKey: MCCKQHWROTZNBD-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 518.92, ALogP 5.91, HBA 6, HBD 2, PSA 103.27, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c([C@@H](N)CO)o2)c2ccc(C(F)(F)F)nc12
InChIKey: ZNWQASHHYSCVCX-INIZCTEOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 520.9, ALogP 4.49, HBA 7, HBD 3, PSA 123.5, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)C(C)C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: MQFZRKHRDFXZHY-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 534.49, ALogP 5.78, HBA 6, HBD 2, PSA 103.27, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@H](CO)c3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IBSXVSMWFODLPX-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.45, ALogP 3.84, HBA 7, HBD 3, PSA 123.5, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@H](CO)c3ccccc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CSRHBOSHJUKGAS-SUMWQHHRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 500.48, ALogP 4.4, HBA 7, HBD 3, PSA 123.5, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@H](CO)c3ccccc3)c([C@@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CSRHBOSHJUKGAS-CXAGYDPISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.48, ALogP 4.4, HBA 7, HBD 3, PSA 123.5, QED 0.34
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: CGGSZBTXQJLOGP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.53, ALogP 3.98, HBA 7, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): Cc1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: JKJROAPYAHIAJY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): FC(F)(F)c1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: MIQLGALOHDCCLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): c1ccc(Cn2ncc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: JUSUTAPQEPWMEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.52, ALogP 3.37, HBA 8, HBD 0, PSA 68.96, QED 0.49
Compound (SMILES): c1ccc(Cn2cnc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: OTUKKUWBOWWXAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.52, ALogP 3.37, HBA 8, HBD 0, PSA 68.96, QED 0.49
Compound (SMILES): CC1(C)CN(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIKey: PZSZWWKYXIGFLI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.6, ALogP 4.27, HBA 7, HBD 0, PSA 54.38, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIKey: WTQGKPCUKPVRSK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.58, ALogP 3.8, HBA 7, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)C4)ncnc32)cc1
InChIKey: CEEXQFLJKUFADO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.5, ALogP 3.59, HBA 7, HBD 0, PSA 56.07, QED 0.5
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CN(Cc5cscn5)C4)ncnc32)cc1
InChIKey: JXNKWEISXLZCRZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.47, ALogP 3.2, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): c1ccc(Cn2ccc3c(NC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: JJYCTUBJOTUGHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.54, ALogP 4.01, HBA 7, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): c1ccc(-n2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: QNOMNABFDPYVCD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.5, ALogP 3.92, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): c1ccc(CCn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: SGJDUQRPZJSFQE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.55, ALogP 4.17, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): c1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(CC3CCCCC3)c2n1
InChIKey: SKFBSKBDZMNPBX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.58, ALogP 4.51, HBA 7, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: SFDBYELGYJKPAZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: YFYKNWMQDGMNCV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: UERZNXRHTRLUKC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: JZGNUJUVVQHLMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Clc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: WXZNLCQMGILZDR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Clc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: UHOOWRIJZIEOBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: GQJOVRAJLZZUTH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: BJWJWHANJDRZGO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: GMNUDKNXDRQFJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: UMLBPTKZCLVUIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: SSECJOYWYAMJRN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: BEJUVCBQQYRZCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F
InChIKey: NGNSDMCZYBVHJY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: VNNYSEDDLCBJFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.96, ALogP 4.77, HBA 7, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: HAYGNNHVUSBUBN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.51, ALogP 5.14, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): Fc1cccc(F)c1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: KGXDTVHRHKTTQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1
InChIKey: BAOSULLFFBZYSX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.51, ALogP 4.52, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cocn5)CC4)ncnc32)cc1
InChIKey: AZEMJLIPMZNHPR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.46, ALogP 3.51, HBA 7, HBD 0, PSA 69.21, QED 0.5
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5c[nH]cn5)CC4)ncnc32)cc1
InChIKey: IBHSWFYQKOGWGF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.48, ALogP 3.25, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5ccn[nH]5)CC4)ncnc32)cc1
InChIKey: OSJJIKYRJDAQIS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.48, ALogP 3.25, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cn[nH]c5)CC4)ncnc32)cc1
InChIKey: DEFYYJBNXILWEC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by patchXpress assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.48, ALogP 3.25, HBA 6, HBD 1, PSA 71.86, QED 0.55