lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 = 1520.57 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using smephenytoin substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at GAL4-fused human LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at human mGlu5 assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UFD7
Assay: Agonist activity at mouse FFA3 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using bufuralol substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at GAL4-fused human LXRbeta expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of human histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: Ki > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in pooled human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-fused human FXR expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human histamine H2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse FFA4 receptor in mouse MIN6 cells assessed as induction of glucose-induced insulin secretion by AlphaLISA
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at GAL4-fused human PXR expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q2AC31
Assay: Agonist activity at rat FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of human 5-HT2A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of human 5-HT3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT by BacMam binding SPA/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by FLINT/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine cox-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT by BacMam Binding SPA/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET by BacMam bind SPA/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKB (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human OPRK1 receptor by BacMam GTPgS LEADseeker/summary (Abse5) assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human OPRK1 receptor by BacMam GTPgS LEADseeker/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Antagonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 receptor by BacMam GTPgS LEADseeker/summary (Abse5) assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human OPRM1 receptor by BacMam GTPgS LEADseeker/summary (Abse5) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3 receptor by FLIPR(Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Agonist activity at human endothelin B receptor expressed in CHO cells by luminescence HTS/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor expressed in HEK293 cells by IP4 HTRF EFC cAMP/summary (Abse5) assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in CHO cells by luciferase HTS/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 cells by LANCE HTRF/summary (Abse5) assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity against human GPR39 expressed in CHO cells by BacMam IP1 HTRF/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in U2OS cells by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity against human GPR41 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UFD7
Assay: Agonist activity against mouse GPR41 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08878
Assay: Agonist activity against rat GPR41 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity against human GPR43 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity against mouse GPR43 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q76EI6
Assay: Agonist activity against rat GPR43 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by dofetilide binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by summary (Abse5) assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by electrophysiology
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor by FLIPR/summary (Abse5) assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Agonist activity at human PePT1 receptor expressed in HEK cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human GPR100 expressed in U2OS cells by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV7
Assay: Agonist activity at human TAS2R16 expressed in U2OS cells by summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 41 (SINGLE PROTEIN), Homo sapiens
UniProt: P59536
Assay: Agonist activity at human TAS2R41 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 60 (SINGLE PROTEIN), Homo sapiens
UniProt: P59551
Assay: Agonist activity at human TAS2R60 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Induction of human TRPC3 opening expressed in HEK cells by MSRII FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Induction of human TRPM5 opening expressed in HEK293 cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by double wash FLIPR/summary (Abse5) assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK cells by luminescence/summary (Abse5) assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells by luminescence/summary (Abse5) assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2C receptor expressed in CHO cells by luminescence/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor assessed as intracellular calcium by summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human GPR43 expressed in U2OS cells by BacMam FLIPR/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor by luminescence assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Antagonist activity at human PePT1 receptor expressed in HEK cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in U2OS cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Solute carrier family 5 member 4B (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZP4
Assay: Inhibition of mouse SGLT3b expressed in U2OS cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Antagonist activity at human TAS2R14 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94