lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-MQEFLYKHSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@@H](O)[C@@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-AEJSXWLSSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-YXFDONGBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-IVZWLZJFSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-IPJHOPNDSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-DTLHNFCGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): OC[C@@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-OSIAOXRHSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): OC[C@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-YTIGLRCGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): OC[C@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-DGVWQGFFSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: KXTURQBKONIXJN-LNOKHKNASA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.56
Compound (SMILES): O[C@H]1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O
InChIKey: VWKORMGUKPBDIL-UQCNXYBZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.53, ALogP 1.79, HBA 5, HBD 3, PSA 73.16, QED 0.57
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1
InChIKey: JCQWLKQBYHSHOG-DAYKGMGPSA-N
Target: DNA polymerase nu (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5Q5
Assay: Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O
InChIKey: KKSKNERURMTALE-XWEVTOJWSA-N
Target: DNA polymerase nu (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5Q5
Assay: Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 402.4, ALogP 1.27, HBA 8, HBD 4, PSA 133.52, QED 0.55
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIKey: HNVJWWBKFFDQAA-DAYKGMGPSA-N
Target: DNA polymerase nu (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5Q5
Assay: Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@@]12C)C(C)C
InChIKey: DFGYGTWTXGTQIC-FIOCPMRGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by signal transduction fluorometric assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.51, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IYIDHSPENPHBBT-VDHJPFPMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CTSDGLVOCJLQNZ-VDHJPFPMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HLJVHKMEFSMMFG-SJIIYNIPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NWQQGEXGFLBXEX-SJIIYNIPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XQGXOXVSAUAUSH-PDBIHYPHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.54, ALogP 7.36, HBA 4, HBD 1, PSA 69.97, QED 0.27
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HYNMMCAQHPZHCX-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Oc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QKDHZNCZGGNFBK-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UMZVOCOSSAZIRB-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: YSDFKOUUBRUKRX-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc4ccccc4c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: WLTNOSAYEPRSSW-QNQJOHRQSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 494.57, ALogP 6.35, HBA 5, HBD 1, PSA 79.2, QED 0.32
Compound (SMILES): CCCCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1
InChIKey: CIIGENHZFWVEQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 4.05, HBA 5, HBD 0, PSA 58.98, QED 0.68
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cccnc2)s1
InChIKey: YZGUZKGZACMNFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cccnc2)s1
InChIKey: KCEMFWGNOKFZSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2cccnc2)s1
InChIKey: HDAROGUTJUFJDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccccc1C)c1nnc(-c2cccnc2)s1
InChIKey: ACERZXQPHJZKLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1cccc(Cl)c1)c1nnc(-c2cccnc2)s1
InChIKey: ZCDPSMUKVKJIOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1cccc(F)c1)c1nnc(-c2cccnc2)s1
InChIKey: OAMKRICYCPVHQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2cccnc2)s1
InChIKey: PHRIGYVJCNCBHO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1cccc(C)c1)c1nnc(-c2cccnc2)s1
InChIKey: VZUPEEOKGIKOPL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: RETYXXYXGODRSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2cccnc2)s1
InChIKey: VIAGWBYMKUJUDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccc(OC)cc1)c1nnc(-c2cccnc2)s1
InChIKey: AIAHCDISJNPEOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(C)cc1)c1nnc(-c2cccnc2)s1
InChIKey: MANHLTBAQMSMGL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)Nc1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: IRXWTMQZWINUNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.9, ALogP 5.09, HBA 5, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): CCCCN(c1nnc(-c2cccnc2)s1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFLPLLMNMHKTKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.94, ALogP 4.25, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: CBWDUPRQQMYDBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.9, ALogP 5.06, HBA 5, HBD 0, PSA 41.91, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccc(F)c2)s1)c1ccc(Cl)cc1
InChIKey: ZNPJOKSMRXRRJJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.78, ALogP 4.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: GLMHBBRYAOYZOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.8, ALogP 4.27, HBA 4, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): CCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: RSLJXOVXVLVIOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.66, HBA 4, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: RIXFOQNIWHLRBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 5.05, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: QIPZYKFTFMNIBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.88, ALogP 5.44, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CC1CC1)c1nnc(-c2cccc(F)c2)s1
InChIKey: NYJULCLWUPJDSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 5.05, HBA 4, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): CCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: PSMXYQGGVJFTPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.91, ALogP 5.83, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CO)c2)s1
InChIKey: UXRWZDWRZKYLSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 5.16, HBA 5, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CO)cc2)s1
InChIKey: RDJSKIZYRGYPBH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 5.16, HBA 5, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN3CCNCC3)c2)s1
InChIKey: ZLKLPWZVFQYCFB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.59, ALogP 5.08, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN3CCNCC3)cc2)s1
InChIKey: VQWIBYWSNJDFMM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.59, ALogP 5.08, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)s1
InChIKey: BWBHJOSRBCKAGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 556.59, ALogP 4.42, HBA 7, HBD 2, PSA 129.56, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(S(=O)(=O)NCCC(=O)O)cc2)s1
InChIKey: FFTCVGLTTXXCKR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.59, ALogP 4.42, HBA 7, HBD 2, PSA 129.56, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN(C)C)c2)s1
InChIKey: OBEOZKRRBGGIJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.54, ALogP 5.73, HBA 5, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN(C)C)cc2)s1
InChIKey: POSKEGFQAIWVNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.54, ALogP 5.73, HBA 5, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]ccc23)s1
InChIKey: RFBSWFQQWBHWCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 444.48, ALogP 6.15, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3C)s1
InChIKey: AUJUIOZTFOZLJZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 458.51, ALogP 6.16, HBA 5, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]cc(Cl)c23)s1
InChIKey: HJPQXOBBZYMKQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.93, ALogP 6.81, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(F)c3[nH]ccc23)s1
InChIKey: LBPNQIQFZXWLAX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.47, ALogP 6.29, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3cc[nH]c3c2)s1
InChIKey: MHIAHLPSWOJNEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 6.15, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3c(c2)CNC3)s1
InChIKey: DVTWRLJTHIGHHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 446.5, ALogP 5.27, HBA 5, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3ccoc23)s1
InChIKey: PABIYVOMJWVHFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 6.42, HBA 5, HBD 0, PSA 59.23, QED 0.34
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3CCC(=O)O)s1
InChIKey: UNVWJXYKCKGIGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.55, ALogP 6.1, HBA 6, HBD 1, PSA 88.32, QED 0.29
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CCC(=O)O)c3c2ccn3C)s1
InChIKey: ANXCDVJVRQJREN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.57, ALogP 6.18, HBA 6, HBD 1, PSA 88.32, QED 0.28
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2c(Cl)cn3CCC(=O)O)s1
InChIKey: ZYDJLZROFGHPGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells by Ca(2+) mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.99, ALogP 6.75, HBA 6, HBD 1, PSA 88.32, QED 0.25
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3I)cc2)c(I)c1
InChIKey: YGBZFHXWPPQSHR-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1
InChIKey: QPRZJIMXMVWCAO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 ATPase activity expressed in Escherichia coli assessed as [gamma-32P] ATP hydrolysis after 5 mins by densitometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.44, ALogP 5.59, HBA 2, HBD 4, PSA 82.26, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MSBVHIWAXMMCPU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 ATPase activity expressed in Escherichia coli assessed as [gamma-32P] ATP hydrolysis after 5 mins by densitometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.28, ALogP 3.55, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(N)c1
InChIKey: IPFIMHAQYQWDJI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 ATPase activity expressed in Escherichia coli assessed as [gamma-32P] ATP hydrolysis after 5 mins by densitometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 3.22, HBA 2, HBD 3, PSA 67.15, QED 0.71
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: PLLATLJFWFCODP-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99P50
Assay: Antagonist activity at mouse GHSR1 receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.66, ALogP 4.68, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (Boc-QAR-AMC): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc3c(C)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: CMSOUOVTKNTIQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human A375 cells assessed as induction of HSP70 synthesis after 24 hrs by TRITC assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: HSEURPKENJFQMI-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.4, ALogP 3.72, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1c(-c2ccccc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: UTDCZGDLGDVTAF-BXKDBHETSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 272.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCOc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: MSOYXZGDANCFCO-QMTHXVAHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.43, ALogP 4.11, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1F
InChIKey: OVLFPONZEJZITI-LDYMZIIASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 3.86, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: OYDXPFDAFAUMMU-PRHODGIISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 290.36, ALogP 3.85, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: LXZFJIRPRVGCDF-PRHODGIISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.82, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1c(-c2ccc(Br)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: ZSBBASZUYKREPU-PRHODGIISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.27, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: NZLYIRGKYBTHNX-GMSGAONNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.26, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: VAGHOXREOMUCLL-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 336.41, ALogP 4.82, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: MJEBFQNRQDMUCQ-PRHODGIISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 288.37, ALogP 3.42, HBA 4, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: FEPKNBFNXRIIAB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.35, ALogP 4.29, HBA 5, HBD 2, PSA 66.07, QED 0.61
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCC1CCNCC1
InChIKey: BRHAIUXYHUZNFP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 513.48, ALogP 4.66, HBA 6, HBD 3, PSA 78.1, QED 0.41
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCC1CCNCC1
InChIKey: PBIZHXWVUCRCKS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 527.51, ALogP 5.05, HBA 6, HBD 3, PSA 78.1, QED 0.36
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(C(=O)O)cc3)nc12
InChIKey: ZNBXHMDTLSAOFO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 347.17, ALogP 3.13, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cccc(S(C)(=O)=O)c3)nc12
InChIKey: NMEDVSWWBXEVFM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.26, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cccc(N)c3)nc12
InChIKey: JOPQBRQUFRAGQH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 318.18, ALogP 3.01, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(N)cc3)nc12
InChIKey: NZELJWLQMFWZDX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.18, ALogP 3.01, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccnc(N)c3)nc12
InChIKey: YOUNKSLLTJRACV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.17, ALogP 2.41, HBA 5, HBD 3, PSA 92.51, QED 0.67
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(N4CCCC4)cc3)nc12
InChIKey: KZMRGZYTDOGXKO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.27, ALogP 4.03, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc12
InChIKey: FUIFXIHDSHGQPX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.39, ALogP 2.41, HBA 6, HBD 3, PSA 89.18, QED 0.51
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)nc12
InChIKey: MERPPDGMBNDZGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.29, ALogP 2.89, HBA 6, HBD 2, PSA 74.66, QED 0.72
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cnn(C)c3)nc12
InChIKey: CLBQXIZOZFIPRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 307.16, ALogP 2.16, HBA 5, HBD 2, PSA 71.42, QED 0.76
Compound (SMILES): CNc1c(Cl)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: LUAFLHQGGFUREA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 387.87, ALogP 3.03, HBA 6, HBD 2, PSA 75.3, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WOTWXKACTZFRQE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.32, ALogP 3.81, HBA 5, HBD 3, PSA 74.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: XVLUNMSWJVTNRP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.31, ALogP 3.77, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1
InChIKey: CFBXWHPXNROFFK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.3, ALogP 3.33, HBA 5, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: VLQLXNFFVREKBK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.35, ALogP 3.97, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: CZBLMYRJPRLVRE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.38, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1
InChIKey: GFHRPONHRZBFNC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.33, ALogP 3.72, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: XUELBKVSGYWSKD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.38, ALogP 3.05, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: DECBFIYBUIMGPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.36, ALogP 4.11, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: OFEARPZEWOLQGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.39, ALogP 4.46, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC(O)C4)c(Br)cnc3[nH]2)cc1
InChIKey: WHHJYUVJNITNFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JUWVGQDRIAVTIK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.39, ALogP 4.5, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1
InChIKey: GRIONNZJVZNNLU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 480.37, ALogP 4.63, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1
InChIKey: ZEEVDVUFURMNEH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 481.35, ALogP 4.02, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccs4)c(Br)cnc3[nH]2)cc1
InChIKey: NSNZIHNPWOUVQN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 486.4, ALogP 4.69, HBA 6, HBD 3, PSA 91.93, QED 0.31