lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3Cl)cc2C#N)cc1
InChIKey: MJYIYWCGERMPQF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15000.3 nM (pChEMBL 4.820000171661377)
Descriptors: MW 547.95, ALogP 6.1, HBA 7, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): N#Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: PSIQXIUKIRYZBV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15000.3 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.48, ALogP 4.48, HBA 7, HBD 1, PSA 128.76, QED 0.46
Compound (SMILES): Cc1scnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1
InChIKey: MQONOAOSZVHPGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15000.3 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.54, ALogP 5.58, HBA 6, HBD 1, PSA 92.08, QED 0.42
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Oc3ccc(F)cc3)cc2)c(F)c1
InChIKey: LKQSWJAYSMTDNP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15059.13 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.48, ALogP 5.81, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): CC(C)(C)n1ccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)n1
InChIKey: UUXPDYIQMJMDHU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15409.91 nM (pChEMBL 4.809999942779541)
Descriptors: MW 490.56, ALogP 5.63, HBA 7, HBD 1, PSA 86.11, QED 0.38
Compound (SMILES): Cc1cccc(-c2cccc(F)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: SFJQLLHTYBINPM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15531.02 nM (pChEMBL 4.809999942779541)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)cc1C(F)(F)F
InChIKey: LQMNERRNQVVYNO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15881.81 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.49, ALogP 5.82, HBA 6, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc(F)ccc2F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: APSWSQKGDCMKGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 16210.63 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.51, ALogP 5.26, HBA 7, HBD 1, PSA 104.97, QED 0.4
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: XLEOBUROFWFSIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 16531.03 nM (pChEMBL 4.78000020980835)
Descriptors: MW 477.95, ALogP 4.04, HBA 9, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): CCc1nnc(C)n1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: MVEBXCAYAOBDNE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17278.26 nM (pChEMBL 4.760000228881836)
Descriptors: MW 459.53, ALogP 4.33, HBA 8, HBD 1, PSA 99, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cccc(OCc3ccccc3)c2)c(F)c1
InChIKey: DYNNJLDTRREUKO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17668.51 nM (pChEMBL 4.75)
Descriptors: MW 456.52, ALogP 5.45, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3cc(C#N)ccn3)cc2C#N)cc1
InChIKey: CFRSAHGWEBPTIU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18001.14 nM (pChEMBL 4.75)
Descriptors: MW 538.51, ALogP 5.32, HBA 8, HBD 1, PSA 133.69, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: FSUAUKQOVGGBDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18001.14 nM (pChEMBL 4.75)
Descriptors: MW 496.47, ALogP 5.63, HBA 6, HBD 1, PSA 104.97, QED 0.37
Compound (SMILES): Cc1nn(C)c(C)c1Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: DCTHDJQDLMGJHU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 18450.15 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.57, ALogP 4.82, HBA 7, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc[nH]2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: YATOZLYAGWDNED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 19230.92 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.46, ALogP 4.54, HBA 5, HBD 2, PSA 107.87, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccccc2F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: NCJFGLMBPGIRSS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 21702.01 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(C#N)cn2)cc1C#N
InChIKey: NWZMNBFHUPQXLE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 21998.85 nM (pChEMBL 4.659999847412109)
Descriptors: MW 491.92, ALogP 3.87, HBA 9, HBD 1, PSA 146.58, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(CN3CCC3)c(F)c2)c(F)c1
InChIKey: REYYVASSGPMTKV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22961.49 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.49, ALogP 4.22, HBA 6, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): Cn1nccc1-c1cc(F)cc(F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: ZCVQOBWGXYFTHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23431.5 nM (pChEMBL 4.630000114440918)
Descriptors: MW 474.47, ALogP 3.68, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncccc2F)ccc1Oc1ccccc1-c1ccccc1
InChIKey: WXUQKLJNZHEYRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23999.38 nM (pChEMBL 4.619999885559082)
Descriptors: MW 445.48, ALogP 5.35, HBA 5, HBD 1, PSA 92.08, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: LYJOSCNWUYZSIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23999.38 nM (pChEMBL 4.619999885559082)
Descriptors: MW 495.48, ALogP 6.23, HBA 5, HBD 1, PSA 92.08, QED 0.34
Compound (SMILES): Cc1nn(Cc2ccccc2)cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: PRGFNXCYDIOGFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 24468.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 521.6, ALogP 5.49, HBA 8, HBD 1, PSA 99, QED 0.29
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cnsc2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: VTZPRTNZJNFIHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 24940.2 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): N#Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIKey: NYIZFQCQQCQTOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 24997.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.5, ALogP 5.09, HBA 6, HBD 1, PSA 115.87, QED 0.44
Compound (SMILES): Cc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: MNYVCAMKSJNVDE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25491.77 nM (pChEMBL 4.590000152587891)
Descriptors: MW 449.52, ALogP 4.37, HBA 8, HBD 1, PSA 117.86, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(CN2CCC2)cc1F
InChIKey: DMYYAUUOPYFLIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25698.04 nM (pChEMBL 4.590000152587891)
Descriptors: MW 445.5, ALogP 3.35, HBA 8, HBD 1, PSA 108.21, QED 0.59
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cncnc2)cc1C#N
InChIKey: OVIJPKPOMBISSP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 466.91, ALogP 4, HBA 8, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Oc3ccccc3)cc2)c(F)c1
InChIKey: LYFGUVJUKMBACW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 5.67, HBA 6, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2C#N)n(C2CCCCC2)n1
InChIKey: JXOKJIUJBKSPAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478, ALogP 5.27, HBA 8, HBD 1, PSA 109.9, QED 0.52
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccno1
InChIKey: XLJBIJMIENUECJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 4.26, HBA 8, HBD 1, PSA 118.11, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1nncn1-c1ccccc1
InChIKey: SREBQGRZIIRIPX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.57, ALogP 4.86, HBA 9, HBD 1, PSA 122.79, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(C2CC2)nn1-c1ccccn1
InChIKey: FMDBCCYTMLEFJY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.07, HBA 9, HBD 1, PSA 122.79, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2)c(F)c1
InChIKey: LDDWCDXUDPHLFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.46, ALogP 5.08, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C#N)cn3)cc2C#N)cc1
InChIKey: BFFTYYOQXRSDDD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.51, ALogP 5.32, HBA 8, HBD 1, PSA 133.69, QED 0.34
Compound (SMILES): Cc1cncnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1
InChIKey: DRAOWYUBHIBVCX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 4.92, HBA 6, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIKey: IAXSGEMBBOLMCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 4.92, HBA 6, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): N#Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIKey: SRFCNQGFCDFINU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 4.48, HBA 7, HBD 1, PSA 128.76, QED 0.46
Compound (SMILES): Cc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)sn1
InChIKey: BRFBVQHXCRLOGQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): CC(C)(C)n1ccc(-c2c(F)cccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIKey: NETWIBYKQZJWDO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.57, ALogP 4.76, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): COc1ccc(-c2cccc(C)c2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1F
InChIKey: ITJSEXIIKRZTJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10869.26 nM (pChEMBL 4.960000038146973)
Descriptors: MW 496.55, ALogP 5.13, HBA 8, HBD 1, PSA 114.2, QED 0.38
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: ATBAMOPHDMKIMX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11000.19 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.5, ALogP 4.92, HBA 6, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncn[nH]2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: ZDYQIYKQRLSWCE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11000.19 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.45, ALogP 3.94, HBA 6, HBD 2, PSA 120.76, QED 0.49
Compound (SMILES): Cc1cnsc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N
InChIKey: XXGCBJIAFUFVAG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11000.19 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1cccc(Cc2cc[nH]n2)c1
InChIKey: VVGZTCBWMDPCCL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11000.19 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.51, ALogP 3.92, HBA 7, HBD 2, PSA 120.76, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cccc(Oc3ccccc3)c2)c(F)c1
InChIKey: GMZLFHPJIBINDT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11489.47 nM (pChEMBL 4.940000057220459)
Descriptors: MW 442.49, ALogP 5.67, HBA 6, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2C2CCCCO2)c(F)c1
InChIKey: XOZSGRIAEMWCGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11590.44 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.51, ALogP 5.12, HBA 6, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncsc2Cl)cc1C#N
InChIKey: VGKARCMANYCLJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12000.52 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.4, ALogP 5.32, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): N#Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: GPNRGOSTYSFIMC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12000.52 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.5, ALogP 5.09, HBA 6, HBD 1, PSA 115.87, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)cn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: FAQUMJMADYXWKN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12000.52 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.92, ALogP 5.26, HBA 6, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccn2)c(F)c1
InChIKey: PCUIBLKLWYQMJW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12119.93 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.48, ALogP 4.94, HBA 6, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): COc1ccc(-n2cc(Oc3ccc(S(=O)(=O)Nc4ncns4)cc3C#N)c(C(C)C)n2)cc1
InChIKey: MMXZOMKMRSCJMM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12209.56 nM (pChEMBL 4.909999847412109)
Descriptors: MW 496.57, ALogP 4.32, HBA 10, HBD 1, PSA 132.02, QED 0.38
Compound (SMILES): N#Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1
InChIKey: PYGUBKGMWIKPQG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12209.56 nM (pChEMBL 4.909999847412109)
Descriptors: MW 458.52, ALogP 5.15, HBA 7, HBD 1, PSA 115.87, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(Cl)cc(Cl)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: GZBNDMZUQUYAHF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12459.48 nM (pChEMBL 4.909999847412109)
Descriptors: MW 507.38, ALogP 4.71, HBA 9, HBD 1, PSA 122.79, QED 0.4
Compound (SMILES): Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: YLOJQKVSFRGMAF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.36, ALogP 5.28, HBA 7, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3c[nH]nc3N)cc2F)n1
InChIKey: UWEINAZLAWQWJQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.38, ALogP 4.86, HBA 8, HBD 3, PSA 135.88, QED 0.33
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnc1
InChIKey: YLBCERQUZWVWAM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.49, ALogP 5.08, HBA 8, HBD 1, PSA 117.86, QED 0.39
Compound (SMILES): CCN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1
InChIKey: VAKIOFKKRCDLHY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 553.02, ALogP 4.8, HBA 9, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1
InChIKey: UUJIQMYAHZDRAC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 480.36, ALogP 4.9, HBA 8, HBD 1, PSA 106.96, QED 0.42
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIKey: HHHUWVDIARYYBY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 506.35, ALogP 5.16, HBA 7, HBD 2, PSA 120.09, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Cl)c(F)cc2-c2ccn[nH]2)cc1F
InChIKey: MCODTQWZZYNMRG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 487.87, ALogP 4.59, HBA 7, HBD 2, PSA 109.86, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1cn[nH]c1
InChIKey: CIZYRDHBWVMCGP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): CN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1
InChIKey: QWVBLHXQRBYQIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: KARURLYELGQKFC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 501.44, ALogP 4.4, HBA 8, HBD 2, PSA 119.09, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1
InChIKey: CNCZYTKAWWZKBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.47, ALogP 4.36, HBA 10, HBD 1, PSA 139.98, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: RKUKRXUSOYNLHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 531.44, ALogP 4.77, HBA 9, HBD 1, PSA 116.19, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: UXECTXLBMHDFAZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 540.43, ALogP 5.19, HBA 8, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIKey: HWWVSRRMMSKWFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.901 nM (pChEMBL 8.229999542236328)
Descriptors: MW 565.03, ALogP 4.53, HBA 9, HBD 2, PSA 109.34, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(OC(F)(F)F)cc1-c1ccnnc1
InChIKey: AZXFWMCIZIBVON-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 5.901 nM (pChEMBL 8.229999542236328)
Descriptors: MW 538.46, ALogP 4.5, HBA 10, HBD 1, PSA 139.98, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: WSRGJWFMKIKICH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.45, ALogP 4.89, HBA 8, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIKey: FBYQZLHSQOTBCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 512.38, ALogP 5.22, HBA 8, HBD 2, PSA 120.09, QED 0.36
Compound (SMILES): Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: GRXKKFBNGNLCGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 6.299 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.91, ALogP 4.76, HBA 7, HBD 2, PSA 109.86, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)N2CCC2)c1
InChIKey: MUKZLVWJZPUTSR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 552.04, ALogP 5.17, HBA 8, HBD 1, PSA 125.28, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2cc(F)ccc2-c2ccn[nH]2)cc1F
InChIKey: FNZXYVYYPGDDHR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 6.899 nM (pChEMBL 8.15999984741211)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIKey: UCIAQQIQKWYOLC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.89, ALogP 4.52, HBA 8, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccc(Br)c1-c1cn[nH]c1
InChIKey: HQCIUBYKBOFDDM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.36, ALogP 4.16, HBA 8, HBD 2, PSA 133.65, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: RNXGTDGDPOVAHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.97, ALogP 4.68, HBA 8, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1
InChIKey: CFJMEXRPRFWHPC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.199 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: YOMNBFDPZACIQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1)N1CCC1
InChIKey: BYHMGDMYCZHTQB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.399 nM (pChEMBL 8.130000114440918)
Descriptors: MW 579.46, ALogP 6.09, HBA 7, HBD 1, PSA 101.49, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIKey: QSDQKMXUDONFLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.501 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.35, ALogP 4.83, HBA 7, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: UEHMSISIGNTDEM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 492.37, ALogP 5.3, HBA 7, HBD 2, PSA 120.76, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccn[nH]1
InChIKey: KHEZMPHOCZDINC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 492.46, ALogP 4.41, HBA 8, HBD 2, PSA 133.65, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: BCDWIQULXQSBHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521.5, ALogP 4.91, HBA 9, HBD 1, PSA 119.13, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cccc(CN3CCC3)c2)cc1F
InChIKey: WNOWJORROBGRSP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 565.48, ALogP 6.45, HBA 7, HBD 1, PSA 84.42, QED 0.26
Compound (SMILES): Cc1nocc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: LLUHPXNQUCIKFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.92, ALogP 4.62, HBA 9, HBD 1, PSA 131, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2ccnnc2)cc1F
InChIKey: KDZYZHXQZXSGPB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.88, ALogP 4.66, HBA 8, HBD 1, PSA 106.96, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN)c1
InChIKey: IKXKISRGWFQXCA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 497.99, ALogP 4.78, HBA 8, HBD 2, PSA 130.99, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIKey: OXEWGNFIZBXHQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 486.95, ALogP 4.53, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(Cl)c1
InChIKey: BJVRHMAQWBOUOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 513.91, ALogP 5.26, HBA 8, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: BCHMCMHZICSZDS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.9, ALogP 4.04, HBA 8, HBD 3, PSA 135.88, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIKey: FGKKVTXLKDUQKD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 564.04, ALogP 5.14, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: REYUORGZKYONMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1
InChIKey: QWRXHCYFXGQESA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 547.54, ALogP 4.03, HBA 10, HBD 2, PSA 134.82, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(C(F)(F)F)cc1-c1ccnnc1
InChIKey: PXDBEVLITPCTDL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.47, ALogP 4.62, HBA 9, HBD 1, PSA 130.75, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: ASBZBLKXUPBWIX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 524.96, ALogP 4.07, HBA 9, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIKey: NMNSAIUQGVKRMP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 553.07, ALogP 4.73, HBA 9, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncc1
InChIKey: NBVRFUSUMNIVMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.49, ALogP 5.08, HBA 8, HBD 1, PSA 117.86, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: ACGMRBYSTIBAPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.55, ALogP 5.38, HBA 8, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1
InChIKey: RLUBXCKGNAEQNE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 546.56, ALogP 4.63, HBA 9, HBD 2, PSA 121.93, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1
InChIKey: HSIVSRGEKQDBLB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 540.03, ALogP 5.65, HBA 9, HBD 1, PSA 127.09, QED 0.3
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1)N1CCC1
InChIKey: NYSWKDAOLPVGQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.01, ALogP 5.58, HBA 7, HBD 1, PSA 101.49, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2ccn[nH]2)cc1F
InChIKey: XXZWMVRFWSBOCB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 487.87, ALogP 4.59, HBA 7, HBD 2, PSA 109.86, QED 0.41
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1)N1CCC1
InChIKey: ACESIAOYPOWDHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 580.45, ALogP 5.49, HBA 8, HBD 1, PSA 114.38, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)NC2CC2)c1
InChIKey: JJTFLJGFYNRWGG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 552.04, ALogP 5.22, HBA 8, HBD 2, PSA 134.07, QED 0.31
Compound (SMILES): Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: JMXHDHCYPNRABU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 472.94, ALogP 4.35, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): Nc1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1
InChIKey: UIJBJUIVTUATTM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 512.38, ALogP 5.22, HBA 8, HBD 2, PSA 120.09, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ncns2)c(F)cc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: AFCZJZMPTLLEDP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.48, ALogP 5.05, HBA 8, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: PFIMEBYXMCUTOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 522.49, ALogP 4.3, HBA 10, HBD 1, PSA 132.02, QED 0.38
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1)N1CC(O)C1
InChIKey: MDQANSDUWBTHEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 595.46, ALogP 5.06, HBA 8, HBD 2, PSA 121.72, QED 0.31
Compound (SMILES): Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIKey: VPIVQUQXYUNGPS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 521.91, ALogP 5.39, HBA 7, HBD 2, PSA 120.09, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F
InChIKey: ACDNEEDQMVRCLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@](O)(C(F)(F)F)CC4)CC3)nc2cc1Cl
InChIKey: MTNLAQXQPWCBAR-OYOVHJISSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.9, ALogP 4.36, HBA 5, HBD 2, PSA 78.6, QED 0.71
Compound (SMILES): Cc1ccccc1C1NC(=S)N=C2C1C(=O)N=C1SC([N+](=O)[O-])=CN12
InChIKey: AFLLEBYKFMAHCF-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometric analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 373.42, ALogP 1.96, HBA 6, HBD 1, PSA 100.2, QED 0.48
Compound (SMILES): Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1F
InChIKey: OOVUCNUFCUAQAM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 293.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 351.49, ALogP 5.12, HBA 2, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: IRTRVUMXVOKGFY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.49, ALogP 5.12, HBA 2, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: RPMLIDWSPWYESU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 411.5, ALogP 4.27, HBA 4, HBD 2, PSA 72.55, QED 0.54
Compound (SMILES): COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: RZCHHVDFTCOSDU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 367.49, ALogP 4.82, HBA 3, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1F
InChIKey: LAPHIUZIUYQUJZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.49, ALogP 4.82, HBA 3, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: AYYYIZHTBQEUPL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 388.36, ALogP 5.98, HBA 2, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: FJGPSDKLLKURQL-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 391.54, ALogP 4.74, HBA 3, HBD 2, PSA 63.32, QED 0.57