lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: COVMIZBBIXKPJU-FJHPWZMNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of recombinant human SERT expressed in HEK293 cell membranes assessed as reduction in [3H]5-HT uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of human Rsk3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P49660
Assay: Binding affinity to mouse SST4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma-mediated Akt phosphorylation at Ser473 residue expressed in mouse RAW264.7 cells after 0.5 to 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human Rsk2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Binding affinity to mouse SST5 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of human Rsk1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG channel
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of human GCK
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human Flt4
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of human Fes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of human Fer
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human BRK
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human ARK5
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): CCc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(=O)O)cc2)cc1
InChIKey: XMGGZURVPIZEDG-TVCPDDCZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: Q00651
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2030.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: JSDLSOZYYZIPPO-ZJRJYKPTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: Q00651
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 2002.41
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: BRPYHRRJRMNXAJ-ZJRJYKPTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: Q00651
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 2008.46
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: GKGZVFYMXSXLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 296.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)cc3s2)cs1
InChIKey: WMRINZZGUMOYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.39, ALogP 2.81, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(Cl)cc3s2)cs1
InChIKey: JVDVYWTYPYGQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.84, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: SOGLIJJXPISIRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.43, ALogP 2.98, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIKey: XXVUFPZOYZWTGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.4, ALogP 2.58, HBA 7, HBD 1, PSA 116.19, QED 0.58
Compound (SMILES): CC(=O)c1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: QMHWBVHBDHGOGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 6312 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.44, ALogP 2.87, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): O=S(=O)(NO)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: UVJUJLBCHMCLPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 7415 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.4, ALogP 2.69, HBA 6, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(NCCF)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: QLDJQQFAMNRZMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.27, HBA 5, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: YFHYMEDHUPKGAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 379.51, ALogP 4.28, HBA 7, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)sc1C
InChIKey: QDOZBZHYXFMASQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.57, ALogP 4.9, HBA 7, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)n1
InChIKey: QJBNNBJQOAMNPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 5088 nM (pChEMBL 5.289999961853027)
Descriptors: MW 465.6, ALogP 4.39, HBA 9, HBD 1, PSA 98.25, QED 0.41
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: DSJHCHFNKMUDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.51, ALogP 3.9, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)c1
InChIKey: PRBJUDQWNXOQKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8274 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.51, ALogP 4.53, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ncccc1O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: OMMVZVLJQHFCJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 9936 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 3.93, HBA 7, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: OBYYXNTYFPWRLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.59, ALogP 4.06, HBA 8, HBD 1, PSA 84.42, QED 0.49
Compound (SMILES): O=S(=O)(c1cc(-c2nc3ccccc3s2)cs1)N1CCC[C@@H]1CO
InChIKey: CVAOFEVINQVDSH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.52, ALogP 3.17, HBA 6, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)c(Cl)c3s2)cs1
InChIKey: DPACTBWJOMBGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.83, ALogP 3.46, HBA 5, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3cccc(-c4ccc(F)cc4)c3s2)cs1
InChIKey: MIFDHEUZGZHWQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.49, ALogP 4.48, HBA 5, HBD 1, PSA 73.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: GKGZVFYMXSXLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)cc3s2)cs1
InChIKey: WMRINZZGUMOYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.39, ALogP 2.81, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(Cl)cc3s2)cs1
InChIKey: JVDVYWTYPYGQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.84, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: SOGLIJJXPISIRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.43, ALogP 2.98, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIKey: XXVUFPZOYZWTGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 341.4, ALogP 2.58, HBA 7, HBD 1, PSA 116.19, QED 0.58
Compound (SMILES): CC(=O)c1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: QMHWBVHBDHGOGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 2.87, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: YFHYMEDHUPKGAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 5484 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.51, ALogP 4.28, HBA 7, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: DSJHCHFNKMUDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.51, ALogP 3.9, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): O=S(=O)(c1cc(-c2nc3ccccc3s2)cs1)N1CCC[C@@H]1CO
InChIKey: CVAOFEVINQVDSH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.17, HBA 6, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)c(Cl)c3s2)cs1
InChIKey: DPACTBWJOMBGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.83, ALogP 3.46, HBA 5, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3cccc(-c4ccc(F)cc4)c3s2)cs1
InChIKey: MIFDHEUZGZHWQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.48, HBA 5, HBD 1, PSA 73.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(Cl)cc3s2)cs1
InChIKey: JVDVYWTYPYGQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Cdk5/p25-mediated myosin heavy chain phosphorylation in HEK293 cells
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.84, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: UEZWIGHGLPNICR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.59, HBA 8, HBD 0, PSA 83.68, QED 0.49
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: ZSSPKMADGVCZPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 5.42, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: AYPKOBSJMAUBFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.45, ALogP 5.44, HBA 7, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FTGSDIIEHUSLHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DDVZOQBOMNLWSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-NRFANRHFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1
InChIKey: SFDKKQANLOCTMA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.51, ALogP 5.79, HBA 8, HBD 1, PSA 109.9, QED 0.29
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1c[nH]nc1N
InChIKey: XMNPMSKYZDJMNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.94, ALogP 4.23, HBA 8, HBD 3, PSA 146.78, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cnco1
InChIKey: LKRQFSNFJGZNAJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.9, ALogP 4.31, HBA 9, HBD 1, PSA 131, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCOCC2)cc1F
InChIKey: DDIMVYLYYDMLNI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.49, ALogP 5.32, HBA 7, HBD 1, PSA 90.41, QED 0.44
Compound (SMILES): Cc1cnccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: PHMJPKNGFFSRAA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.96, ALogP 5.03, HBA 8, HBD 1, PSA 117.86, QED 0.41
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)ccn1
InChIKey: JFGMZYJALNKHMD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.35, ALogP 5.16, HBA 7, HBD 2, PSA 120.09, QED 0.37
Compound (SMILES): Nc1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cn1
InChIKey: HXJFRNKWNZRTJK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: RMYFSXSZPOTRMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.46, ALogP 4.83, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccc1
InChIKey: PDBQPDGCLKUGDK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.96, ALogP 5.93, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): Cn1ncc(F)c1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: BYHWRSOOWTXMQC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.94, ALogP 4.8, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: OAVQDENKXCDPML-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.38, ALogP 5.04, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2-c2ccccc2)c(F)c1
InChIKey: GFHFAUNWJDMLKX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527, ALogP 6.38, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccccc2-c2ccccc2)cc1F
InChIKey: JFHTUSFSXCUTRS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.93, ALogP 5.59, HBA 6, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1
InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCOCC2)c1
InChIKey: VXJZZSIKLPNKHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.04, ALogP 4.55, HBA 10, HBD 1, PSA 130.33, QED 0.35
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(-c2ccnn2C)c1
InChIKey: CPJSXLVWDSTGRS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.59, ALogP 5.13, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Br
InChIKey: JGADMJKZWZSVHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.37, ALogP 5.18, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(Cl)cc1-c1ccnnc1
InChIKey: IHEISOQZZQFWMZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.91, ALogP 4.25, HBA 9, HBD 1, PSA 130.75, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Cl)c(F)cc2-c2ccnnc2)cc1F
InChIKey: WIAHANZNBOTOII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.88, ALogP 4.66, HBA 8, HBD 1, PSA 106.96, QED 0.41
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)ccn1
InChIKey: LDGSOIFBJYBQHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.93, ALogP 5.31, HBA 7, HBD 2, PSA 107.2, QED 0.38
Compound (SMILES): Nc1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1
InChIKey: KRNGLTINHJLUIT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: SIDOPCMVKXETDO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.98, ALogP 5.11, HBA 9, HBD 1, PSA 131.27, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: FXKBUVYJJKUOTA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.4, ALogP 5.32, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: JKDJIMAMRARFOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.93, ALogP 4.93, HBA 7, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.36, ALogP 4.98, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1-c1ccn[nH]1
InChIKey: QEIHLXSGDMEWSC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.38, ALogP 4.76, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1
InChIKey: CZAICTKWCQCUDI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.51, ALogP 5.39, HBA 8, HBD 1, PSA 117.86, QED 0.36
Compound (SMILES): Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: YXQFRDFJYYYCOT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.95, ALogP 4.96, HBA 7, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): CN1CCC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)CC1
InChIKey: XSHBFKLXUNIHNG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.07, ALogP 4.79, HBA 10, HBD 1, PSA 126.03, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)c(F)cc1-c1ccnnc1
InChIKey: NFMRKADPHLULKM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.46, ALogP 4.5, HBA 10, HBD 1, PSA 139.98, QED 0.34
Compound (SMILES): Cc1ncccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: JSHIGPXWBDCCPT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.96, ALogP 5.03, HBA 8, HBD 1, PSA 117.86, QED 0.41
Compound (SMILES): NC1=NCN=C1c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: VZYNBDRKDOXQEQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.32, ALogP 3.63, HBA 8, HBD 2, PSA 131.92, QED 0.54
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1)N1CCC1
InChIKey: YZZOHDRXZALNAD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 578.47, ALogP 6.7, HBA 6, HBD 1, PSA 88.6, QED 0.26
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)ccc1-c1ccnnc1
InChIKey: QYAQYHPXQUKZAE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.47, ALogP 4.36, HBA 10, HBD 1, PSA 139.98, QED 0.38
Compound (SMILES): CCN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: WXHCJPOGFSZKEX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.61, ALogP 5.37, HBA 9, HBD 1, PSA 113.14, QED 0.3
Compound (SMILES): Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncccn2)cc1Cl
InChIKey: OXUSVOQQZPDUAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.32, ALogP 4.49, HBA 7, HBD 3, PSA 135.88, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1
InChIKey: WHLPLBZEZSTBGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.46, ALogP 4.29, HBA 9, HBD 2, PSA 142.88, QED 0.38
Compound (SMILES): Cn1nccc1-c1ccc(Cl)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: BCSQRHYRUGXNDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: GJSYBABPCZORFL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.88, ALogP 5.2, HBA 6, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: AQJUXEAERYWGSR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.03, ALogP 4.61, HBA 9, HBD 1, PSA 113.14, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nncs2)c(F)cc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1
InChIKey: CWOZYLNAEDNKCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.48, ALogP 4.93, HBA 9, HBD 1, PSA 116.19, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIKey: FTTCEVKBUWHZRL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.35, ALogP 5.03, HBA 8, HBD 1, PSA 106.96, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(F)c(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: OWPYGSXSZDQFCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.45, ALogP 5.3, HBA 7, HBD 2, PSA 106.2, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(Cl)c1
InChIKey: HSRMNLSZPHMKDX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.38, ALogP 5.37, HBA 8, HBD 1, PSA 117.86, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CCC1
InChIKey: YWAYPNZPWGHTEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513, ALogP 5.24, HBA 9, HBD 1, PSA 122.79, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIKey: WYJAEJBGQUZGFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.02, ALogP 5.94, HBA 7, HBD 1, PSA 84.42, QED 0.29
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: RODFZBLEMYFUEC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.38, ALogP 4.89, HBA 8, HBD 3, PSA 146.78, QED 0.34