lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: CAWAPTJVKNWIOR-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 = 4219.88 nM (pChEMBL 5.380000114440918)
Descriptors: MW 500.99, ALogP 4.97, HBA 9, HBD 1, PSA 122.79, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccon2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: OTCDYDSAQDNFME-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 = 4269.73 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.45, ALogP 4.81, HBA 6, HBD 1, PSA 105.22, QED 0.48
Compound (SMILES): CN(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2F)n1
InChIKey: XKEVBZQIXGJAPV-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 = 4300.31 nM (pChEMBL 5.369999885559082)
Descriptors: MW 497.54, ALogP 3.66, HBA 10, HBD 1, PSA 133.99, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)cn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: PFDKZSNWVDKXEA-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 = 4300.31 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.46, ALogP 4.75, HBA 6, HBD 1, PSA 104.97, QED 0.46
Compound (SMILES): Cc1noc(C)c1Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: ZOATYYHMEZTLKH-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 = 4540.46 nM (pChEMBL 5.340000152587891)
Descriptors: MW 459.52, ALogP 5.07, HBA 7, HBD 1, PSA 94.32, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncsn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: TZZBWJOOWKKURR-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 = 4600.45 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: TWMIQDQQFBBJBN-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 = 4799.54 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.48, ALogP 5.35, HBA 5, HBD 1, PSA 92.08, QED 0.43
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)cc3F)cc2C#N)cc1
InChIKey: DAKRPNXVOWIWMR-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 = 4900.04 nM (pChEMBL 5.309999942779541)
Descriptors: MW 549.48, ALogP 5.73, HBA 7, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): Cc1cn(Cc2ccccc2)nc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: NUKOMAREQYEISZ-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 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.98, ALogP 4.81, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): COc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)n(C)n1
InChIKey: LLELQOQACVSBMZ-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 = 5100.35 nM (pChEMBL 5.289999961853027)
Descriptors: MW 512.95, ALogP 5.08, HBA 8, HBD 1, PSA 95.34, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccn(C2CCNCC2)n1
InChIKey: YPFAHLMMHHOSHC-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 = 5400.08 nM (pChEMBL 5.269999980926514)
Descriptors: MW 541.06, ALogP 5.05, HBA 9, HBD 2, PSA 121.93, QED 0.34
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1ccnc1C
InChIKey: RCPCNQKNPFUFOU-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 = 5500.47 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.49, ALogP 4.19, HBA 8, HBD 1, PSA 119.13, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cnsn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: AJBSIKKSJDUSAL-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 = 5679.37 nM (pChEMBL 5.25)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: MGCUOYGFVPRTOS-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 = 5739.84 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.53, ALogP 5.88, HBA 8, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(F)c(F)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: JHLNIKGYOJGKAY-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 = 5930.62 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.51, ALogP 5.26, HBA 7, HBD 1, PSA 104.97, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)cn2)cc1C#N
InChIKey: BYBJIYJMCFQDFT-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 = 6000.67 nM (pChEMBL 5.21999979019165)
Descriptors: MW 501.36, ALogP 4.65, HBA 8, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): CCOc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1
InChIKey: PBOYFSBBYQHPFO-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 = 6200.12 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.99, ALogP 4.46, HBA 10, HBD 1, PSA 132.02, QED 0.36
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cnccn2)cc1C#N
InChIKey: XMNVLKLBMFVXOV-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 = 6299.41 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.91, ALogP 4, HBA 8, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccn(C)n2)c1
InChIKey: JXYVSEVRWSCEJQ-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 = 6440.21 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.51, ALogP 4.58, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1-c1nnco1
InChIKey: HAEBVZWIEOGGNN-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 = 6899.22 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.41, ALogP 3.74, HBA 8, HBD 1, PSA 131, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(N)n2)c1
InChIKey: NFRXNEMHHBSSFM-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 = 6899.22 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.52, ALogP 4.25, HBA 8, HBD 2, PSA 130.99, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
InChIKey: ADAOTPTTXINYQV-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 513.99, ALogP 3.66, HBA 10, HBD 2, PSA 134.82, QED 0.38
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIKey: DMQSZULANKETQQ-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 501.35, ALogP 4.55, HBA 8, HBD 3, PSA 135.88, QED 0.35
Compound (SMILES): Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: AYTDSVJCUZDJPW-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 501.35, ALogP 4.55, HBA 8, HBD 3, PSA 135.88, QED 0.35
Compound (SMILES): CC(=O)c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: LMIHBWFHDMQTEZ-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 510.98, ALogP 5.53, HBA 8, HBD 1, PSA 122.04, QED 0.32
Compound (SMILES): NCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIKey: RLXRGVFOGWUZNE-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 526.4, ALogP 5.1, HBA 8, HBD 2, PSA 120.09, QED 0.34
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QCDLGAPJZJODRJ-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.92, ALogP 5.52, HBA 7, HBD 3, PSA 122.99, QED 0.28
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: MJZKCDNMWZEXRD-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 553.02, ALogP 4.8, HBA 9, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CCC2)c1
InChIKey: CHJONOAJXAYCSX-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 538.05, ALogP 5.53, HBA 8, HBD 1, PSA 108.21, QED 0.31
Compound (SMILES): CN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1
InChIKey: LNSVCRSZENHHQQ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513, ALogP 4.78, HBA 9, HBD 1, PSA 121.1, QED 0.38
Compound (SMILES): Nc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIKey: ICXJPRZVEDZNDD-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 561.93, ALogP 5.47, HBA 9, HBD 2, PSA 129.32, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(Cl)c1
InChIKey: WVNLHNWVWALHKI-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.35, ALogP 4.83, HBA 7, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIKey: WIJCNFOHKZZGGH-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.01, ALogP 5.33, HBA 8, HBD 1, PSA 97.31, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIKey: JRDYDIPIJZUPTM-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554.06, ALogP 4.13, HBA 10, HBD 2, PSA 133.13, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: RZFXHLXSWRGFMX-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 547.9, ALogP 5.28, HBA 9, HBD 1, PSA 116.19, QED 0.31
Compound (SMILES): CN1CC(n2nccc2-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)C1
InChIKey: OCLPFGVZNJQHDC-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 605, ALogP 5.17, HBA 10, HBD 1, PSA 111.47, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Cl)c(F)cc2-c2cn[nH]c2)cc1F
InChIKey: WOQOGHLAUSUSDQ-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.87, ALogP 4.59, HBA 7, HBD 2, PSA 109.86, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH]2)cc1F
InChIKey: VLZURVMHDQFWDF-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.43, ALogP 4.82, HBA 7, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIKey: OXAFRZDULPTTCE-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.41, ALogP 5.04, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(NC2CCC2)c1
InChIKey: DQVTZKFZTNPAJN-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.04, ALogP 5.68, HBA 9, HBD 2, PSA 129.89, QED 0.29
Compound (SMILES): Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1
InChIKey: RRQZBSXWUSJPPR-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 529.47, ALogP 5.07, HBA 8, HBD 2, PSA 120.09, QED 0.33
Compound (SMILES): Nc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1
InChIKey: XUWNJTRERKQYDE-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.47, ALogP 4.95, HBA 9, HBD 2, PSA 129.32, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(I)cc1-c1ccn[nH]1
InChIKey: IHSXKLJPKUSBDF-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 567.37, ALogP 4.74, HBA 7, HBD 2, PSA 120.76, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F
InChIKey: AMCBMTBBRJVNSR-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WQSUNLAAABNZKE-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.49, ALogP 4.72, HBA 8, HBD 2, PSA 133.65, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(C(F)(F)F)c1
InChIKey: DTFGQOPVCFYNAB-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 547.46, ALogP 5.63, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1ccn[nH]1
InChIKey: JDMQYHDRCVBMPB-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.38, ALogP 4.6, HBA 7, HBD 2, PSA 120.76, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(OC(F)F)cc2C2CCNCC2)cc1F
InChIKey: GNCBWPZVDXKJCH-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.97, ALogP 4.99, HBA 8, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIKey: PONHHCRHOSVRRD-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIKey: XQQAJHSBZQSFCB-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 554.06, ALogP 4.13, HBA 10, HBD 2, PSA 133.13, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)c(Cl)c1
InChIKey: OCMYWVABLBRHFF-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 529.91, ALogP 5.14, HBA 9, HBD 1, PSA 116.19, QED 0.35
Compound (SMILES): Cc1[nH]ncc1-c1cc(Cl)c(F)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: GQSBYRURGYEXJS-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.93, ALogP 4.49, HBA 8, HBD 2, PSA 133.65, QED 0.41
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: LRAAZMNBUIISTO-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 534.9, ALogP 4.91, HBA 8, HBD 3, PSA 135.88, QED 0.3
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccn[nH]1
InChIKey: GYCDHOPCKBZJIP-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 508.46, ALogP 4.29, HBA 9, HBD 2, PSA 142.88, QED 0.38
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c(-c2cn[nH]c2)c1
InChIKey: CLBAJLJUKUVBLY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): CCN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)C1
InChIKey: UCAVSLIXTXZSRD-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 575.6, ALogP 4.76, HBA 10, HBD 1, PSA 126.03, QED 0.32
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIKey: ZBLJCRUIKJFRMI-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.38, ALogP 5.22, HBA 8, HBD 2, PSA 120.09, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1cccc(CN2CCC2)c1
InChIKey: KOJJTAQTXUALOC-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 = 0.6001 nM (pChEMBL 9.220000267028809)
Descriptors: MW 629.5, ALogP 5.48, HBA 8, HBD 1, PSA 108.21, QED 0.26
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccc(CN2CCC2)c1
InChIKey: SRCBNMNRTFOZDE-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.61, ALogP 5.89, HBA 8, HBD 1, PSA 108.21, QED 0.28
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1
InChIKey: LEJJZYLCXOAJIY-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.05, ALogP 3.52, HBA 11, HBD 2, PSA 146.02, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
InChIKey: ZSGNPAHZVNQGHG-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.45, ALogP 4.92, HBA 9, HBD 2, PSA 121.93, QED 0.34
Compound (SMILES): Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIKey: LDTZXLNGNKBBHV-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 545.93, ALogP 5.59, HBA 8, HBD 2, PSA 120.09, QED 0.3
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIKey: DLXZFEVOWJLGOB-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 = 0.8999 nM (pChEMBL 9.050000190734863)
Descriptors: MW 483.36, ALogP 4.41, HBA 8, HBD 3, PSA 135.88, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: UHUQHKDDWHLZJU-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 = 0.8999 nM (pChEMBL 9.050000190734863)
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)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccc(CN2CC[C@@H](O)C2)c1
InChIKey: ARZVFLDZHIIOCM-OAQYLSRUSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 601.63, ALogP 5.26, HBA 9, HBD 2, PSA 128.44, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: CMIIUVGAKGXSSX-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.43, ALogP 4.82, HBA 7, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(Cl)cc1-c1cn[nH]c1
InChIKey: YNSKIZHOLYYXHO-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: CTGXRGQIIKAIKX-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.96, ALogP 4.07, HBA 9, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CC(CO)(CO)C2)c1
InChIKey: PKLAIKZJNRXCHR-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 598.11, ALogP 4.11, HBA 10, HBD 3, PSA 148.67, QED 0.25
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1-c1cn[nH]c1
InChIKey: JJDDATAJQDHXBR-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 502.38, ALogP 4.76, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: QNYCBEOUPXSGPG-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): COc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIKey: IORLBXCLALTTBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.51, ALogP 2.5, HBA 7, HBD 1, PSA 97.41, QED 0.67
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: IPEFLCUWGQVWOL-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.54, ALogP 3.27, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: FMYZLWZNPIWZKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.53, ALogP 3.03, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3cc[nH]c3c2)n1
InChIKey: NRKVQDOIIAADQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3cc[nH]c23)n1
InChIKey: PIPOUPBWXJODLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): Cn1ccc2c(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)cccc21
InChIKey: VQZZCUQFESPTMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.48, ALogP 2.02, HBA 7, HBD 0, PSA 77.32, QED 0.68
Compound (SMILES): CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: TYPBASYBSGLAOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 400.5, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.49, ALogP 2.5, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
InChIKey: FMFDMLOLARMKOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 442.54, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.66
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
InChIKey: OEVJSSULLRZFHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 441.56, ALogP 2.08, HBA 7, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1
InChIKey: ZGDNSSKAULWLPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.58, ALogP 2.43, HBA 7, HBD 1, PSA 91.42, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: ZPPSVALBWXRRHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.54, ALogP 3.27, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=S(=O)(C1CCOCC1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: RTWYDZWHIWBFNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.58, ALogP 3.04, HBA 7, HBD 1, PSA 97.41, QED 0.61
Compound (SMILES): O=S(=O)(C1CCNCC1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: IAWCCBHFNQNWSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.6, ALogP 2.62, HBA 7, HBD 2, PSA 100.21, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: JFAPSODMPJFCQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.56, ALogP 3.92, HBA 6, HBD 1, PSA 88.18, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccn1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: JYPRYQHNUHZCFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.55, ALogP 3.32, HBA 7, HBD 1, PSA 101.07, QED 0.49
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: DBEQXNURMUQEER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 2.01, HBA 6, HBD 0, PSA 72.39, QED 0.83
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1
InChIKey: SKBWNZQKMZNBCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.47, ALogP 1.6, HBA 7, HBD 1, PSA 98.41, QED 0.81
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4c3CC(=O)N4)n2)CC1
InChIKey: RPWFMUDBESZTSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 1.51, HBA 7, HBD 1, PSA 101.49, QED 0.81
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ncc34)n2)CC1
InChIKey: VOIVZIWKXIALNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]cnc34)n2)CC1
InChIKey: HPWJEDKQKWRJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): Cc1cc2c(-c3nc(N4CCOCC4)cc(C4(S(C)(=O)=O)CC4)n3)cccc2[nH]1
InChIKey: XDBBVIXUQAAJPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.52, ALogP 2.8, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1c[nH]c2cccc(-c3nc(N4CCOCC4)cc(C4(S(C)(=O)=O)CC4)n3)c12
InChIKey: LHNKAOUHVHQXIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 2.8, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: OCJGFBNNPTYFNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 2.8, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIKey: NOJDPUWRXNTCAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.52, ALogP 2.8, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c12
InChIKey: GFXCSTFNZCQWJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.52, ALogP 2.8, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]c(C(N)=O)cc34)n2)CC1
InChIKey: YPPJXPIUZCFOSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.51, ALogP 1.59, HBA 7, HBD 2, PSA 131.27, QED 0.61
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]c(C#N)cc34)n2)CC1
InChIKey: AROIWXFWFXBIPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.5, ALogP 2.37, HBA 7, HBD 1, PSA 111.97, QED 0.69
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(C#N)cc4[nH]ccc34)n2)CC1
InChIKey: GCPWOXADNZGXHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.5, ALogP 2.37, HBA 7, HBD 1, PSA 111.97, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIKey: BFDPMSKSQADYCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 469.57, ALogP 2.2, HBA 7, HBD 1, PSA 108.49, QED 0.61
Compound (SMILES): CNC(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIKey: KSYBZGYFUCTFLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 455.54, ALogP 1.85, HBA 7, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): CN(C)CC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KSXFPISTQAHGIE-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 482.03, ALogP 3.25, HBA 6, HBD 3, PSA 103.17, QED 0.48
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: GWYVKALUKYVOPI-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 29367 nM (pChEMBL 4.53000020980835)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.46
Compound (SMILES): NC(=O)C(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: CAIYLCVURWLDCG-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 by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.9, ALogP 1.25, HBA 6, HBD 4, PSA 143.02, QED 0.48
Compound (SMILES): CN(C)C(=O)CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: LQQPFOMYANFEHH-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 by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 469.98, ALogP 2.24, HBA 6, HBD 3, PSA 120.24, QED 0.51
Compound (SMILES): CC(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: TWNSSIKWSGKQOP-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 by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 455.95, ALogP 1.9, HBA 6, HBD 4, PSA 129.03, QED 0.45
Compound (SMILES): NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IWLDWBJBHVPZRX-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 by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 477.98, ALogP 1.05, HBA 7, HBD 4, PSA 160.09, QED 0.41
Compound (SMILES): NC1(C(=O)NC(CCS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YZSVVNBHGXXQBM-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 by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 492.01, ALogP 1.45, HBA 7, HBD 4, PSA 160.09, QED 0.39
Compound (SMILES): CS(=O)(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: NZHFMDCYXYDUQJ-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 by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 492.01, ALogP 1.32, HBA 7, HBD 4, PSA 146.1, QED 0.39
Compound (SMILES): CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: GHETXRUUPUTFCN-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 by ionworks assay
Measurement: IC50 = 80124 nM (pChEMBL 4.099999904632568)
Descriptors: MW 506.03, ALogP 1.71, HBA 7, HBD 4, PSA 146.1, QED 0.36
Compound (SMILES): NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZVHIYNJZANDKEG-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 by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.9, ALogP 1.76, HBA 6, HBD 4, PSA 120.16, QED 0.5