lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: ZVSGCPGPQNLKLU-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.88, ALogP 2.97, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: ZNMSRFYDOSAZLZ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.93, ALogP 2.76, HBA 6, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: TYCOTTAYUVNCMS-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 436.9, ALogP 2.98, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): CC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1
InChIKey: NALGKDPHSMQYFA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.96, ALogP 2.57, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: RDVHTWWUICGUOA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 480.51, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: OMUNPUZBDSTLJV-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 457.46, ALogP 4.25, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: UXSVDQPKNXQICD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.92, ALogP 3.46, HBA 7, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: YWHDHVUZZPMSQD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.95, ALogP 2.34, HBA 7, HBD 2, PSA 117.86, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: WLNUDRFOSHWBNG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.92, ALogP 2.56, HBA 7, HBD 3, PSA 118.17, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: FZQAZSRDRZGHTP-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.47, ALogP 3.83, HBA 7, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CNc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: UWTMXZFDTBHJPH-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.91, ALogP 3.43, HBA 5, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc3c(cc21)CCCC(NCCCc1ccccc1)C3
InChIKey: POELJSDUJBIBGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain homogenate incubated for 120 mins by solid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.51, ALogP 3.35, HBA 4, HBD 1, PSA 38.96, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LEEJHOACAWNXOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.34, ALogP 4.52, HBA 2, HBD 2, PSA 33.29, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIKey: JKQVMFHBHLKJPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.76, ALogP 5.17, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2)ccc1Cl
InChIKey: RCOAMPMLMBJXBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.76, ALogP 4.06, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2Cl)ccc1Cl
InChIKey: IBWBAYYFGFQDBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.21, ALogP 4.71, HBA 3, HBD 2, PSA 67.2, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccccc3c2=O)cc1
InChIKey: GDBJXUIYPMGZBE-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 702.86, ALogP 9.05, HBA 5, HBD 0, PSA 47.36, QED 0.08
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1-c1cccs1
InChIKey: OCMKUGRJEPXHQQ-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 637.77, ALogP 8.27, HBA 5, HBD 0, PSA 44.12, QED 0.11
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1-c1ccc2ccccc2c1
InChIKey: PXURBLKZZQMOHM-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 681.8, ALogP 9.36, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): CC(C)Cn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIKey: VDOGRODDBMYDND-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 611.75, ALogP 7.87, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CCCCC1
InChIKey: XVLZZGZLCWFBLX-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 651.81, ALogP 8.8, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1Cc1ccccc1
InChIKey: UPDSIVAKOCEYDC-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S human proteasome assessed as Z-nLPnLD-AMC hydrolysis at using Promega proteasome-Glo-3 substrate incubated for 15 mins by luminescence assay
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 645.76, ALogP 8.26, HBA 4, HBD 0, PSA 44.12, QED 0.1
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCc3cccc4ccccc34)cc21
InChIKey: ITOSIMOMLYNQCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 474.65, ALogP 6.6, HBA 3, HBD 0, PSA 15.71, QED 0.22
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOSCc3cccc4ccccc34)cc21
InChIKey: RZUABGMPSLZUPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.72, ALogP 7.24, HBA 4, HBD 0, PSA 15.71, QED 0.14
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21
InChIKey: DHFNHCUTHIREFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21
InChIKey: MTXKCUBGCBAAFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21
InChIKey: WSWUZLYXIOLXMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 518.7, ALogP 6.87, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCc3cccc4ccccc34)cc21
InChIKey: RQLIAFKQNIIAMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.73, ALogP 6.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21
InChIKey: UPYIDQGFWFRRPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 548.73, ALogP 6.49, HBA 5, HBD 0, PSA 34.17, QED 0.15
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCSc3cccc4ccccc34)cc21
InChIKey: UKNJXYAJFUVUPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 564.8, ALogP 7.21, HBA 5, HBD 0, PSA 24.94, QED 0.1
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: CGQPKKXTYWMHQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.79, ALogP 7.57, HBA 4, HBD 0, PSA 18.95, QED 0.15
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: MNSWHLYZMLDYRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 627.87, ALogP 7.98, HBA 5, HBD 0, PSA 28.18, QED 0.11
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCc3cccc4ccccc34)cc21
InChIKey: YWUIURMXEQXMRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.68, ALogP 7.18, HBA 3, HBD 0, PSA 15.71, QED 0.22
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)c3ccccc3n2)cc1
InChIKey: NKVCSDVOYZWPHT-XDHOZWIPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-substrate-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2)nc2ccccc12
InChIKey: TVAYXXJFBXMYNZ-WOJGMQOQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-substrate-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: BOOROEDYUBEHOH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.56, ALogP 2.82, HBA 7, HBD 3, PSA 129.47, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: XSRLKVPNDGGLCH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.6, ALogP 3.08, HBA 7, HBD 3, PSA 129.47, QED 0.5
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: HNIKKHODIZOTRI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.57, ALogP 2.83, HBA 7, HBD 3, PSA 129.47, QED 0.53
Compound (SMILES): CN(C)CC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: AYRNUIDFFNFELA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.65, ALogP 3.68, HBA 7, HBD 2, PSA 106.69, QED 0.51
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIKey: IIALFTYNTCYIML-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins followed by [gamma-33P]-ATP/10 uM ATP addition measured after 120 mins by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 505.62, ALogP 3.44, HBA 7, HBD 2, PSA 106.69, QED 0.55
Compound (SMILES): CN(C)C1(C(=O)Nc2cccc(-c3ccccc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIKey: LKTNBFFMIICAFJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 494.64, ALogP 5.04, HBA 5, HBD 2, PSA 77.15, QED 0.41
Compound (SMILES): C=C1OC(=O)C2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](O)[C@@H]2O
InChIKey: GIXMLHVPEUCNBI-VRRHEOGASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97-C522A mutant (unknown origin) after 10 mins by malachite green dye based visible spectrophotometry
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.34, ALogP 1.43, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(/C=C(\O)c4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XDLLKPFLFMZRNM-ONFWOEHCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 507.55, ALogP 2.31, HBA 8, HBD 4, PSA 133.39, QED 0.25
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XKGTXFGCMPVVQJ-JWQSXIGZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.44, ALogP 0.56, HBA 7, HBD 3, PSA 113.16, QED 0.54
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: KHDDTRVTHIJATC-KZJONUTISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.42, ALogP 0.84, HBA 7, HBD 3, PSA 113.16, QED 0.51
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: IIRQTDSUWBJPCW-XDMUNQMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.92, ALogP 1.28, HBA 8, HBD 3, PSA 113.16, QED 0.51
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3cnc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: QJNZCWJOFSQYDZ-PSWYODQGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.89, ALogP 0.97, HBA 8, HBD 3, PSA 113.16, QED 0.52
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(OC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: AHQPOYBHVLTGSB-AQPYCOETSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.92, ALogP 0.98, HBA 9, HBD 3, PSA 122.39, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OEDXJWJKZWZZTK-NLEDQVIFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4172
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2cccc4ccccc24)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZJNBTZRRUMSOPS-NQIWTSOKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4123.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LLCJMXUOUAGOJT-NNNUVSCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 4107.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AONTVBFGKYHVMG-UVQARLOGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4084.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XJXFPLHCRFQLST-AMOKUYCZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 4133.99
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VEQSFCLSWHQATG-OMIJNKKJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4157.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: REZDHPKOVBPAMP-IXZYVUGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4157.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TWMQZRRRRZWVGV-IXZYVUGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4157.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZDYIMJLPMWNRHT-IXZYVUGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4156.05
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1cccc4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: DCMQCUNWFWGVDN-LSFGJFRFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4157.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VWXDNECGIOSQAZ-NQIWTSOKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4123.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DMXSSTRXUNIILQ-ZXBMPVOFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 4214.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4cccc5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UATYEIQOOVLJBK-IXZYVUGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4156.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RYYSTLKCJVQNEV-KGHPBPKFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4112.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: IXXSLXXUOAYZEZ-CYKKEKOVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4160.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QGBRRVAPLAABGA-PFPFSGNYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4096.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QRNSMWNGRGMRRH-ZOJDNTKOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4131.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: INICYOQKCZRPDQ-WHTSWOLXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4122.97
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DXOIDXNPYTZMEK-KNSQQFJUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 4159.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BENAISSLCJROOE-CYKKEKOVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4160.98