lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: RKDQGZMGXVSYJY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.52, ALogP 4.19, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1Cl
InChIKey: HTNAMLRIFFJKLH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.91, ALogP 4.07, HBA 5, HBD 2, PSA 63.41, QED 0.7
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: HXLKCKQQCOPUIT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.49, ALogP 3.72, HBA 5, HBD 2, PSA 63.41, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: PHVIDGNOESEQKP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.54, ALogP 3.89, HBA 7, HBD 2, PSA 67.88, QED 0.58
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2OC)s1
InChIKey: VNFBTPGRSWAUOB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.53, ALogP 5.23, HBA 7, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: FNFBCXUSCQLQFP-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) binding to AP-1 oligonucleotide by gel shift assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.3, ALogP 2.52, HBA 5, HBD 3, PSA 111.9, QED 0.68
Compound (SMILES): Cc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(C)cc2)cc1
InChIKey: MCNKCVGOXNUIPH-XQWFHAJTSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.39, ALogP 5.04, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WYKKIKDSCYIQQK-XGTDBYKVSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 738.96, ALogP 10.12, HBA 6, HBD 2, PSA 127.2, QED 0.21
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.[Na+].[Na+]
InChIKey: VSJPDPINCQKVMW-BDGGLUIWSA-L
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 738.96, ALogP 10.12, HBA 6, HBD 2, PSA 127.2, QED 0.21
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C(C)=C[C@@]2(O)C(=O)O/C=C(\C(=O)O)c1ccc(O)c(OC)c1
InChIKey: OVUWTNUENVLBAA-YQPFGPHGSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of UVB-induced AP-1 activation (unknown origin) by cell-based assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 624.55, ALogP -1.48, HBA 15, HBD 7, PSA 248.2, QED 0.07
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]2(O)C(=O)O/C=C(\C(=O)O)c1ccc(O)c(OC)c1
InChIKey: MHXHFEYHEPYROS-LINZIYSPSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of UVB-induced AP-1 activation (unknown origin) by cell-based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 626.52, ALogP -2.66, HBA 16, HBD 7, PSA 260.73, QED 0.06
Compound (SMILES): CNC1(C)[C@H]2CC[C@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-VFXVZZSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Non-competitive antagonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=c1c(-c2ccccn2)ccc2n1C[C@@H]1CNC[C@@H]2C1
InChIKey: KYYLXDHQNJJYHK-RYUDHWBXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1CNC[C@@H]2C1
InChIKey: RNOBTWYQAWEZHH-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Partial agonist activity at rat alpha3beta4 nAChR
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@@H]1CNC[C@H]2C1
InChIKey: RNOBTWYQAWEZHH-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Partial agonist activity at rat alpha7 nAChR
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1cncc(N2CCCNCC2)c1
InChIKey: LYMBELAAKZROPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at alpha7 nAChR (unknown origin)
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 211.7, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CCCCCCc1c(C(=O)C[C@@H](C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-CQSZACIVSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): CCCCCCc1c(C(=O)C[C@H](C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-AWEZNQCLSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)C[C@H](C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-AWEZNQCLSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 363.89, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CC(C)CC[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: QZAPLVRANSOAQY-ZDUSSCGKSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1 .8 expressed in HEK cells by PatchXpress electrophysiological assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.42, ALogP 4.3, HBA 2, HBD 2, PSA 54.7, QED 0.87
Compound (SMILES): NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)CCCOC1
InChIKey: ARCAJTAMUQLDKI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1 .8 expressed in HEK cells by PatchXpress electrophysiological assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.33, ALogP 3.03, HBA 4, HBD 2, PSA 73.16, QED 0.9
Compound (SMILES): CCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CIRXRTDNXVEJOX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by whole-cell patch-clamp technique
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514.91, ALogP 5.3, HBA 6, HBD 1, PSA 94.59, QED 0.46
Compound (SMILES): CC(C)Oc1ncc(OCc2cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc2F)cc1Cl
InChIKey: QJZDONSABXRZAN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by whole-cell patch-clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.89, ALogP 2.92, HBA 6, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): CC1(COc2ccc(-n3nc(C4CC4)c4cc(C(=O)NS(C)(=O)=O)ccc43)cn2)CC1
InChIKey: IUSOFNYROHPWOV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by whole-cell patch-clamp technique
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.53, ALogP 3.17, HBA 7, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: NVBFTRZZWVPMOO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.52, ALogP 4.91, HBA 7, HBD 2, PSA 105.56, QED 0.35
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: NAAYBGMVDQIEPA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.99, ALogP 5.42, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIKey: QNGMWIGUDUIKOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.89, ALogP 4.54, HBA 7, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: RAXMESLBZRICRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.59, ALogP 4.32, HBA 6, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by PatchXpress method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): CC(C)Oc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)cc1Cl
InChIKey: FTFVFAHJHJQWBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by PatchXpress method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 483.95, ALogP 4.01, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: BPBGIOCKNVNDRU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (NaV's), and allows the determination of the time- and voltage-dependence of block which has been interpreted as differential binding to the resting, open, and inactivated states of the sodium channel (Hille, B., Journal of General Physiology (1977), 69: 497-515).The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel alpha -subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37 C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1C1(F)CNC1)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIKey: ZKZDNBWTRLMQSH-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.53, ALogP 3.37, HBA 8, HBD 2, PSA 106.23, QED 0.43
Compound (SMILES): CCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: PTIFTJFHUAIOAS-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by PatchXpress method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.52, ALogP 3.43, HBA 7, HBD 1, PSA 99, QED 0.6
Compound (SMILES): O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)[C@H](O)CO
InChIKey: DXYMJRXFBLAWFS-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 353.35, ALogP 3.22, HBA 5, HBD 2, PSA 79.65, QED 0.67
Compound (SMILES): NC(=O)c1cnc(-c2ccc(Oc3cc(F)cc(Cl)c3)cc2)nc1[C@@H](O)CO
InChIKey: LLJSUBVPVGCZIM-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.8, ALogP 2.85, HBA 6, HBD 3, PSA 118.56, QED 0.58
Compound (SMILES): Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FKMRWRIPRXOUKQ-UHFFFAOYSA-O
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.56, ALogP 5.35, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIKey: OHLPNPPUDGBLLM-VQTJNVASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.38, ALogP 3.31, HBA 6, HBD 3, PSA 129.46, QED 0.54
Compound (SMILES): C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O
InChIKey: BNAUYEHEMNFFCD-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.84, ALogP 3.11, HBA 6, HBD 3, PSA 133.22, QED 0.53
Compound (SMILES): O=C(NCC1CCCCN1)c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HJUPQGBBPWVXOV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 446.39, ALogP 5.39, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCCCCN1C(=O)COCC1c1cncc(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: MWPVORRSNNZNTI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.42, ALogP 4.74, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): Cc1oc2nc(-c3ccccc3Cl)nn2c1CNCCc1ccccc1Cl
InChIKey: DKPZZVPIYQJWID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.3, ALogP 4.94, HBA 5, HBD 1, PSA 55.36, QED 0.47
Compound (SMILES): Cc1ccc(OCC(C)C)c(-c2cccc([C@H]3CC[C@]4(CCN(C)C4=O)N3)c2)c1
InChIKey: WIVNGGPRCINJIQ-RCZVLFRGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as half-maximal voltage for steady state inactivation by QPatch method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.54, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@H]2CC[C@@]3(CCN(C)C3=O)N2)n1
InChIKey: GCZUIPVRHLYYOG-BEFAXECRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as half-maximal voltage for steady state inactivation by QPatch method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.41, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CN1CC[C@@]2(CC[C@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O
InChIKey: PQMSYXWLWIWNLV-APWZRJJASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as half-maximal voltage for steady state inactivation by QPatch method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.39, ALogP 3.67, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
InChIKey: CJTKTAPIDVKQNY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by patch-clamp method
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.52, ALogP 4.38, HBA 5, HBD 0, PSA 46.94, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccccn2)O3)ccc1OC(C)C
InChIKey: KKWJJTJSYXCGIC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by patch-clamp method
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.56, ALogP 4.19, HBA 6, HBD 0, PSA 64.13, QED 0.58
Compound (SMILES): CCOC1CC(c2scnc2C)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIKey: NJQZTSCQNMJSGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by patch-clamp method
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.65, ALogP 5.48, HBA 6, HBD 0, PSA 60.89, QED 0.56
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: ZGVCKWSNEGBGFK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.42, ALogP 1.97, HBA 7, HBD 4, PSA 143.72, QED 0.38
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: HIPMVXCPWYYOGF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.42, ALogP 1.67, HBA 8, HBD 4, PSA 152.95, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: PAQCIOUCGIZYSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 436.38, ALogP 1.81, HBA 7, HBD 4, PSA 143.72, QED 0.37
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: LAFSMQLHDNOBNZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452.83, ALogP 2.32, HBA 7, HBD 4, PSA 143.72, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: QUWMBIXKGFDBSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.39, ALogP 2.68, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: MGNDDFZWNSKXTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.39, ALogP 2.56, HBA 8, HBD 4, PSA 152.95, QED 0.31
Compound (SMILES): CCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: HWWXHJZEJUIBPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.44, ALogP 2.23, HBA 7, HBD 4, PSA 143.72, QED 0.35
Compound (SMILES): CC(C)c1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: JZACEZAIFCGIFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.47, ALogP 2.79, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): CCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: UDQCMJUUIKMMLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.47, ALogP 2.62, HBA 7, HBD 4, PSA 143.72, QED 0.32
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: TZDQEGVTJRNBPL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 443.4, ALogP 1.54, HBA 8, HBD 4, PSA 167.51, QED 0.36
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: NIKGBPNJVINGRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.44, ALogP 2.03, HBA 7, HBD 4, PSA 143.72, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: IGKIWYHOIDTTAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.41, ALogP 1.86, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: SCEMWRORPVAYOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.86, ALogP 2.38, HBA 7, HBD 4, PSA 143.72, QED 0.33
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: CYEXLTVRVPIQSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.41, ALogP 2.74, HBA 7, HBD 4, PSA 143.72, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: NISDATURCATRJI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 500.52, ALogP 5.01, HBA 6, HBD 1, PSA 58.97, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: QWEHIZAOKREMOE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.53, ALogP 4.71, HBA 6, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: RGKGDWOKTINAMY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.52, ALogP 5.13, HBA 5, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): COCCOc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: RIIFJYCHZCTTGN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 490.6, ALogP 4.13, HBA 7, HBD 1, PSA 68.2, QED 0.5
Compound (SMILES): COc1cc2c(cc1F)-n1cccc1C1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)N2
InChIKey: NESLCFXDKPAXII-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.54, ALogP 4.26, HBA 6, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccc2c(c1)N[C@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)[C@H](C)C1)c1cccn1-2
InChIKey: RQBDEZKHPSZTQC-CLYVBNDRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 3261 nM (pChEMBL 5.489999771118164)
Descriptors: MW 460.58, ALogP 4.51, HBA 6, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): COc1ccc2c(c1)N[C@@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)C[C@@H]1C)c1cccn1-2
InChIKey: RUKSBVHNOBYDMK-XRHLQHRESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.58, ALogP 4.36, HBA 6, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccc2c(c1)NC1(CN(C(=O)c3ccc4ncccc4c3)C1)c1cccn1-2
InChIKey: KUUASWDOSDXARW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.45, ALogP 3.81, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): COc1ccc2c(c1)NC1(CCCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: SKOODDVGXMMZRD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 460.58, ALogP 4.51, HBA 6, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC1(CC3CN(C(=O)c4ccc(OC)c(N(C)C)c4)CC3C1)c1cccn1-2
InChIKey: BWWRBCAHWUDPJX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 472.59, ALogP 4.36, HBA 6, HBD 1, PSA 58.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)NC1(CCC(NC(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: KERGPEHQCLRISX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.58, ALogP 4.55, HBA 6, HBD 2, PSA 67.76, QED 0.58
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(c3)N(C)CCO4)CC1)c1cccn1-2
InChIKey: YLULYCIEBXPWQL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 444.54, ALogP 3.87, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N4CCCC4)c3)CC1)c1cccn1-2
InChIKey: RCPKTZHXPBTTTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 472.59, ALogP 4.65, HBA 6, HBD 1, PSA 58.97, QED 0.6
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCC4(CC3)Nc3cc(OC)ccc3-n3cccc34)ccc2o1
InChIKey: OMHJTLHCDDLJNN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 470.57, ALogP 5.53, HBA 6, HBD 1, PSA 72.53, QED 0.42
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4ncccc4c3)CC1)c1cccn1-2
InChIKey: JBTGSFIEOSACRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc4ncccc34)CC1)c1cccn1-2
InChIKey: RWVKDRBREBZCMS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4ccccc4n3)CC1)c1cccn1-2
InChIKey: VUCGOPZDZHFBHO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4cccnc4c3)CC1)c1cccn1-2
InChIKey: PAVJTIZKZGBFDO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(ccn4C)c3)CC1)c1cccn1-2
InChIKey: OQNZBBTUQPXYHS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.52, ALogP 4.53, HBA 5, HBD 1, PSA 51.43, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(cnn4C)c3)CC1)c1cccn1-2
InChIKey: KKTWWKRTTJOZAV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 2811 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.51, ALogP 3.93, HBA 6, HBD 1, PSA 64.32, QED 0.53
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)ccc3n2)N1
InChIKey: RMRLOEXPTYDYDD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 3.3, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): Cc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: HHKAFPRLWUBYDJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: SWRKDVKIGQVVPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.32, ALogP 3.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1nc(NCCc2c[nH]c3ccccc23)nc2ccccc12
InChIKey: VJFQFMPIEUZXJM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.38, ALogP 4.07, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): Cc1nc(NCCN2CCOCC2)nc2ccccc12
InChIKey: MVBZUYHLBXFZDV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.35, ALogP 1.68, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: IXCKTAULWPGBNJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc(CNc2nc(C)c3ccccc3n2)o1
InChIKey: RTYJOFWJRGWGFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 3.45, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cc1nc(NCc2cccc3ccccc23)nc2ccccc12
InChIKey: WYYYEHXFOFJZLG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.38, ALogP 4.7, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): Cc1nc(NC2CCCCC2)nc2ccccc12
InChIKey: GCXCEKAHFJFISO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.34, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1nc(Nc2ccccn2)nc2ccccc12
InChIKey: RTALTPLUVZQKSO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.28, ALogP 3.08, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): C=CCc1c(C)[nH]c(Nc2nc(C)c3cc(C)cc(C)c3n2)nc1=O
InChIKey: GMKLSXRTUUAEOD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.41, ALogP 3.42, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1cc(C)c2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1
InChIKey: JIGWMNRWIILAAP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 4.05, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)cc(C)[nH]3)nc(C)c2c1
InChIKey: QEMQLVAVCMAJBF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.35, ALogP 2.47, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1
InChIKey: YAURPXLONXUWGZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 2.78, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1
InChIKey: QFNJJXXFRZYQKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.42, ALogP 3.83, HBA 6, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)c(Cc4ccccc4)c(C)[nH]3)nc(C)c2c1
InChIKey: UDRHODIBQPWHOF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.47, ALogP 4.06, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COc1ccc2nc(Nc3nc(=O)cc(C)[nH]3)nc(C)c2c1
InChIKey: RYOOOLMGSVANCR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.32, ALogP 2.08, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): COc1ccc2nc(Nc3nc(=O)c(Cc4ccccc4)c(C)[nH]3)nc(C)c2c1
InChIKey: LTEAPKOFAISVQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.44, ALogP 3.67, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(=O)cc(C)[nH]3)nc2c1
InChIKey: PMJSZWUAOZHRJI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.32, ALogP 2.38, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1
InChIKey: BYZNOMUZAWIDAN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.35, ALogP 2.69, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc(=O)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)[nH]1
InChIKey: JFRCOUDVUJLEIQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.35, ALogP 2.69, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2cc1C
InChIKey: RSRFPGRMZHUKON-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc(=O)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)[nH]1
InChIKey: UFFGJDFZJLHBBQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.3, ALogP 1.8, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): Cc1[nH]c(Nc2nc(C)c3cc4c(cc3n2)OCO4)nc(=O)c1C
InChIKey: XQMXKJZDDBNRCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.33, ALogP 2.11, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): Cc1nc(Nc2nc(=O)cc(-c3ccccc3)[nH]2)nc2cc3c(cc12)OCO3
InChIKey: LOGDNYKAEGZCSA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.37, ALogP 3.16, HBA 7, HBD 2, PSA 102.02, QED 0.57
Compound (SMILES): Cc1[nH]c(Nc2nc(C)c3cc4c(cc3n2)OCO4)nc(=O)c1Cc1ccccc1
InChIKey: FRHDYTGKPIRNTH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.43, ALogP 3.39, HBA 7, HBD 2, PSA 102.02, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: CCGBIMUGLRDVOC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)CC1Cc2ccccc2C1=O.Cl
InChIKey: MDMDVFGTTVMMRV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 189.26, ALogP 1.6, HBA 2, HBD 0, PSA 20.31, QED 0.7