lovingscience/chembl-v37-raw-activities huggingface dataset:
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](Cc4ccc(-c5ccccc5)cc4)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: BBSAEKOKKBAQRH-RAEWPMIESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 4150
Compound (SMILES): CCCC[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](Cc4cnc[nH]4)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]([C@@H](C)CC)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: GRYVZXPJYFDBIS-PHGCRLBGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 4055.86
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](CC(C)C)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: AYYNSJQIJFSWRU-PHGCRLBGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4055.86
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](CC4CCCCC4)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: ZRPWGKPPPKBYAL-NNNUVSCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 4095.92
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](Cc4ccccc4)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: NLDXBSUTMUSGMG-NNNUVSCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 4089.88
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](Cc4ccc(O)cc4)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: CNPAHNLJPBKWCH-NQIWTSOKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4105.87
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](Cc4c[nH]c5ccccc45)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: VBPFCFPZENVMHX-UOZCUAPTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 4128.91
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](Cc4cccc5ccccc45)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: JYYKEMPXQHPLKT-PLOILZSBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 4139.94
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)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](Cc4cnc[nH]4)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]([C@@H](C)CC)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: VRBQNSZJFJWBOX-PNZSKDCGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3979.76
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](C)C(=O)N[C@@H](CC(C)C)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: PPULFMUCXUFXFS-PNZSKDCGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3979.76
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](C)C(=O)N[C@@H](Cc4ccccc4)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: MLPXAEWHSAPBSG-ZZFUMOBZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4013.78
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](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)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: AMFPUGRHESXCNA-WLXCVKOTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4052.81
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](C)C(=O)N[C@@H](Cc4cccc5ccccc45)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: IPRFOFLOYPAGPA-GMHOJBPUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 4063.84
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](CC(C)C)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: LBUJARQQUVGRHC-JQJVJYKASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 4085.95
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](CCCNC(=N)N)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: MOGUMJAJYFSRJV-UYPBEPAQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 4128.98
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](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](CCC(=O)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: PAQMLZRPUJXEKV-AZNJJWNESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4101.91
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](Cc2cnc[nH]2)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: LKNQEIFVYZPGTP-PCLVAITDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 4109.94
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CC2)CC1
InChIKey: DHFMNRHFVSQCPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.89, ALogP 4.02, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
InChIKey: YKSIZFAAHBYGMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.92, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCC2)CC1
InChIKey: RVKSBAURRKECBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.94, ALogP 4.8, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCCC2)CC1
InChIKey: YVCAJCVHBUZCNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407, ALogP 5.58, HBA 4, HBD 1, PSA 55.56, QED 0.36
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCNCC2)CC1.Cl
InChIKey: KFXKIQZDPPRKCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.96, ALogP 3.61, HBA 5, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCC2CCCCC2)CC1
InChIKey: HBJRTZJDKYEAKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407, ALogP 5.58, HBA 4, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2C)CC1
InChIKey: FSZQXBYUVRKUIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407, ALogP 5.43, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccccc2)CC1
InChIKey: LVVYCYIWSNRYGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.92, ALogP 4.81, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1
InChIKey: ITDACBKZDRJEOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 9165 nM (pChEMBL 5.039999961853027)
Descriptors: MW 387.91, ALogP 4.2, HBA 5, HBD 1, PSA 68.45, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccncc2)CC1
InChIKey: UOGHQTLYJXGECW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 387.91, ALogP 4.2, HBA 5, HBD 1, PSA 68.45, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1/C(CCC1CCN(CC2CCCCC2)CC1)=N/O
InChIKey: AXHPQZJBCUOUAV-NJNXFGOHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.99, ALogP 5.18, HBA 5, HBD 2, PSA 71.08, QED 0.28
Compound (SMILES): CO/N=C(\CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c(N)cc1OC
InChIKey: ZAKCOJKXWMIQSX-XTCLZLMSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.01, ALogP 5.35, HBA 5, HBD 1, PSA 60.08, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: CSNVRKSBTKHYQD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.99, ALogP 5.04, HBA 4, HBD 2, PSA 58.72, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(CC2CCCCC2)CC1
InChIKey: FQTXEUSQQPBRJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.94, ALogP 4.38, HBA 5, HBD 1, PSA 64.79, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
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](CCCNC(=N)N)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: JKTHEHVHKZOFOB-FXKQBWBBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 4101.91
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](CCC(=O)O)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: MHCFCBKACKZMRG-HTFUMWKFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4074.84
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](C)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](CC(C)C)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: URPPTSKYAICHHE-RBMRBQIVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4009.86
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](C)C(=O)N[C@@H](Cc4ccccc4)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](CC(C)C)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: NYYLLHPJFRXNNL-ZMCUZXMISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4025.83
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](C)C(=O)N[C@@H](Cc4ccccc4)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](CCCNC(=N)N)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: HKGIIDMRRIZCBC-GODGPPIMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4041.79
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](C)C(=O)N[C@@H](CC(C)C)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](CCCNC(=N)N)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: AEOWWHISFCXAPB-XXWVQHFSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4007.77
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](C)C(=O)N[C@@H](Cc4ccccc4)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](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)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: RTOOFVOZLOJQBN-FCHOXOAJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4053.85
Compound (SMILES): Clc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1Cl
InChIKey: LFLHSKJTPVTGRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 340.26, ALogP 3.47, HBA 5, HBD 1, PSA 45.98, QED 0.91
Compound (SMILES): Clc1ccc(-n2cc(NCCN3CCCCC3)nn2)c(Cl)c1
InChIKey: LZDOBGCHNLXCAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.26, ALogP 3.47, HBA 5, HBD 1, PSA 45.98, QED 0.91
Compound (SMILES): Clc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1
InChIKey: UBINOAMCLUHYPL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.81, ALogP 2.82, HBA 5, HBD 1, PSA 45.98, QED 0.92
Compound (SMILES): Fc1cccc(-n2cc(NCCN3CCCCC3)nn2)c1
InChIKey: XKLFAHZMALMKGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.36, ALogP 2.3, HBA 5, HBD 1, PSA 45.98, QED 0.92
Compound (SMILES): Fc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1F
InChIKey: PMWZSLRPVRCNKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.35, ALogP 2.44, HBA 5, HBD 1, PSA 45.98, QED 0.92
Compound (SMILES): Clc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl
InChIKey: IMNQHPJWYDWAFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.23, ALogP 2.32, HBA 6, HBD 1, PSA 55.21, QED 0.9
Compound (SMILES): Fc1cccc(-n2cc(NCCN3CCCOCC3)nn2)c1
InChIKey: UJVIWKAPJGNPJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 1.54, HBA 6, HBD 1, PSA 55.21, QED 0.91
Compound (SMILES): Fc1ccc(-n2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIKey: YIWQRBWRMXHWFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.33, ALogP 2.69, HBA 5, HBD 1, PSA 45.98, QED 0.85
Compound (SMILES): c1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1
InChIKey: XXDRNLWHVANHLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 2.22, HBA 5, HBD 1, PSA 45.98, QED 0.88
Compound (SMILES): Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
InChIKey: LXOWFGNHHGLQFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.29, ALogP 3.53, HBA 5, HBD 1, PSA 45.98, QED 0.86
Compound (SMILES): Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1
InChIKey: VJTNUVXGKSYZBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.38, ALogP 2.36, HBA 5, HBD 1, PSA 45.98, QED 0.89
Compound (SMILES): Fc1cccc(Cn2cc(NCCN3CCCCC3)nn2)c1
InChIKey: IASGPWUGLFJLOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.38, ALogP 2.36, HBA 5, HBD 1, PSA 45.98, QED 0.89
Compound (SMILES): Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F
InChIKey: GMJHNWLIFIBZHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 2.5, HBA 5, HBD 1, PSA 45.98, QED 0.89
Compound (SMILES): Clc1ccc(Cn2cc(NCCN3CCOCC3)nn2)cc1Cl
InChIKey: YDJMFRCIYYGGNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.26, ALogP 2.38, HBA 6, HBD 1, PSA 55.21, QED 0.86
Compound (SMILES): Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
InChIKey: LOAJYSQBGQBDDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.31, ALogP 3.92, HBA 5, HBD 1, PSA 45.98, QED 0.84
Compound (SMILES): c1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1
InChIKey: YDFJNSOAHPJDRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 2.61, HBA 5, HBD 1, PSA 45.98, QED 0.89
Compound (SMILES): Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIKey: HQMAGSAVQJZZDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.35, ALogP 2.75, HBA 5, HBD 1, PSA 45.98, QED 0.81
Compound (SMILES): Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1
InChIKey: UYXWQOJGQCLAEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 2.61, HBA 5, HBD 1, PSA 45.98, QED 0.88
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1
InChIKey: NRWZPGMUYWHBKY-GASCZTMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.44, ALogP 3.14, HBA 5, HBD 1, PSA 45.98, QED 0.88
Compound (SMILES): c1c(NCCN2CCOCC2)nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: YEYVFPUAOZMEEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 1.95, HBA 6, HBD 1, PSA 55.21, QED 0.89
Compound (SMILES): CCN(CCN1CCOCC1)c1cn(C23CC4CC(CC(C4)C2)C3)nn1
InChIKey: YWUCYDLHHYYQRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.52, ALogP 2.36, HBA 6, HBD 0, PSA 46.42, QED 0.78
Compound (SMILES): O=C(CCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: VKJSVLBZCFXNIE-HNQUOIGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.58, ALogP 4.7, HBA 7, HBD 3, PSA 99.61, QED 0.21
Compound (SMILES): O=C(CCCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: HORXOQNHKZICIO-GORDUTHDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 487.6, ALogP 5.09, HBA 7, HBD 3, PSA 99.61, QED 0.19
Compound (SMILES): O=C(CCCCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: ZIPPYYQACBCRLZ-ZZXKWVIFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.63, ALogP 5.48, HBA 7, HBD 3, PSA 99.61, QED 0.17
Compound (SMILES): O=C(CCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: PHSIYDUUMNRJIN-DAFODLJHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 501.59, ALogP 4.62, HBA 7, HBD 3, PSA 116.68, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: IJOMTTFPAOSPTO-ZZXKWVIFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.64, ALogP 5.4, HBA 7, HBD 3, PSA 116.68, QED 0.16
Compound (SMILES): O=C(CCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: DRJJTDGNUBRBTN-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.58, ALogP 4.45, HBA 7, HBD 3, PSA 99.61, QED 0.22
Compound (SMILES): O=C(CCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: BSUODNUAOWBMLO-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.6, ALogP 4.84, HBA 7, HBD 3, PSA 99.61, QED 0.2
Compound (SMILES): O=C(CCCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: JYHCJPBDYPBEKW-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.63, ALogP 5.23, HBA 7, HBD 3, PSA 99.61, QED 0.18
Compound (SMILES): O=C(CCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: DVTLFDHKOVVHMP-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.59, ALogP 4.37, HBA 7, HBD 3, PSA 116.68, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: IBBQKUCOAKLFSA-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.64, ALogP 5.15, HBA 7, HBD 3, PSA 116.68, QED 0.17
Compound (SMILES): O=C(CCCCCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: ZGLMOHGZOVHVIU-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 543.67, ALogP 5.54, HBA 7, HBD 3, PSA 116.68, QED 0.15
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: XXKLGHDTKDEGMY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 2.54, HBA 8, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(=O)OC)c(C)c23)c1=O
InChIKey: NRKJPTFVGVSLQX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 2.65, HBA 9, HBD 1, PSA 95.34, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n(C)c1
InChIKey: HSJFJXIKCSINLE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to MNK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.37, ALogP 2.45, HBA 7, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1=O
InChIKey: XDXKNUNXEFUWLC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 374.42, ALogP 2.56, HBA 8, HBD 2, PSA 106.34, QED 0.68
Compound (SMILES): Cc1cc(Nc2ncnc3sc(C(N)=O)c(C)c23)c(=O)n(C)c1
InChIKey: FHOJEYNXOCSTLO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.39, ALogP 1.85, HBA 7, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: BATZQGGRFMDWHJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.11, HBA 7, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: JYYABIOWHKEGMH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.5, HBA 7, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: ZIGVXGJXOFYHOU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.47, ALogP 2.13, HBA 8, HBD 2, PSA 98.14, QED 0.63
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: TVHUSSZJFHMVIB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.49, ALogP 2.52, HBA 8, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(N)=O)c(C)c23)c1=O
InChIKey: PMYWLIQEXKYKLI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 373.44, ALogP 1.96, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(=O)n(C)c3)c2c1C
InChIKey: MODNPTORBFXJNS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.23, HBA 8, HBD 1, PSA 86.11, QED 0.74