lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: QINCTGKEJQBZLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): c1ncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: UBBYLYDQJUESJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6393.44 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.52, ALogP 3.6, HBA 7, HBD 0, PSA 58.04, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccsc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HDWHFGJUVYGUSF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.13, ALogP 3.7, HBA 7, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: LHBMMNZBMMULHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 320.41, ALogP 6.39, HBA 3, HBD 0, PSA 26.28, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1
InChIKey: LNDOEZBWGFYNJK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.41, ALogP 5.07, HBA 4, HBD 0, PSA 60.42, QED 0.52
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: DVAPGBUSTKYDCE-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.41, ALogP 4.93, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cc1
InChIKey: NNRFVFIMODIGGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.56, ALogP 4.68, HBA 6, HBD 0, PSA 56.05, QED 0.64
Compound (SMILES): N#Cc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccc1F
InChIKey: KGZRNSVTFYEXQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.55, ALogP 4.82, HBA 6, HBD 0, PSA 56.05, QED 0.61
Compound (SMILES): Nc1cnc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: LWASRJZJGFUUCR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.54, ALogP 3.19, HBA 8, HBD 1, PSA 84.06, QED 0.73
Compound (SMILES): CC#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: YRPHTJLKZZOVBY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 477.03, ALogP 2.61, HBA 6, HBD 0, PSA 67.67, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(N)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HRGCESJVRXFCND-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 554.12, ALogP 3.23, HBA 7, HBD 1, PSA 93.69, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: BQTJRYNLKIVLQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.44, ALogP 5.46, HBA 4, HBD 0, PSA 60.42, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1
InChIKey: FHOAAPMUJABWIL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 275.31, ALogP 5.06, HBA 3, HBD 0, PSA 39.17, QED 0.51
Compound (SMILES): Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)s1
InChIKey: PHTBTRWABMBCBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.46, ALogP 4.66, HBA 5, HBD 0, PSA 61.98, QED 0.5
Compound (SMILES): Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1
InChIKey: WGABZOUQZRPBGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 337.4, ALogP 3.93, HBA 4, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: YVAQXSJDDQRTTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.4, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C([O-])C(Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1.[Na+]
InChIKey: HSEQSNBDWQVTQN-AFEZEDKISA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.41, ALogP 4.93, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Fc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccn1
InChIKey: YPJIUKHOWACRQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1764.71 nM (pChEMBL 5.75)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4Cl)c3)nn2CCCN2CCOCC2)C1
InChIKey: LXHBNHMJEMPJNL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)O)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: PBRIHCPTNZTDEJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 583.11, ALogP 3.34, HBA 7, HBD 1, PSA 104.97, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)nn1
InChIKey: HQSPPADZBYITRS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.43, ALogP 4.6, HBA 4, HBD 0, PSA 61.98, QED 0.51
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: GMTQKGJGBNSDQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.4, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(COc2ccccc2)cc1
InChIKey: JLLUPEVJHDHQCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.4, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1
InChIKey: OSGLQLKJGXNGEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 342.39, ALogP 4.16, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CCCc2ccccc2)cc1
InChIKey: SMIOIVPAQCHIDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 360.45, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(=O)c1cccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1
InChIKey: XZXNOQWBORGEFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.58, ALogP 5.02, HBA 6, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): COc1cccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1
InChIKey: GXZQHVCGKNJFPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.57, ALogP 4.82, HBA 6, HBD 0, PSA 41.49, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: HJLCHLAAXMALNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 101.01 nM (pChEMBL 7)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): COc1cccc(-c2coc3ccc(-c4ccc(C)o4)cc23)c1
InChIKey: ZWCVZZNMBKGJEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 304.35, ALogP 5.68, HBA 3, HBD 0, PSA 35.51, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4cccc([S+](C)[O-])c4)c3c2)o1
InChIKey: WWMZPFWZVJIQDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1
InChIKey: XCJJDOWGIZSDKH-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: CGJRRFJDMMUHJW-LBPRGKRZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.4, ALogP 1.53, HBA 7, HBD 3, PSA 117.23, QED 0.64
Compound (SMILES): Clc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: WKYNJMYOOGWDID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.89, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CC(=O)Nc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: QJAZWUKISNKCCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.5, ALogP 3.1, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): c1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: CYASDRJNADLAFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Oc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cc1
InChIKey: XFZKGZLHZDVMFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 394.54, ALogP 4.52, HBA 6, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): Fc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: RWWMQYYGHIHOGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1
InChIKey: VXBHLYJKXPBFME-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.58, ALogP 4.32, HBA 2, HBD 2, PSA 68.44, QED 0.75
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: SGJOGZCAZRQAMZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.5, ALogP 4.49, HBA 5, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCOCC2)C1
InChIKey: PXKOHHBXQMUYBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.55, ALogP 3.27, HBA 7, HBD 1, PSA 87.9, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: FYCUDBGTTRTECY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 688.68, ALogP 4.49, HBA 8, HBD 1, PSA 108.21, QED 0.38
Compound (SMILES): C=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
InChIKey: SSHKNPUBWWFZGC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor in Wistar rat liver membrane after 60 mins
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 367.5, ALogP 2.3, HBA 6, HBD 1, PSA 67.39, QED 0.85
Compound (SMILES): C[C@@]1(C(=O)Nc2cccnc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: RGGGQYILVSQJDN-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.52, ALogP 3.47, HBA 8, HBD 3, PSA 116.13, QED 0.42
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): Nc1nc(SCC(=O)c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: RLTCTFRIBVMVCA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.49, ALogP 4.13, HBA 6, HBD 1, PSA 68.87, QED 0.43
Compound (SMILES): Nc1nc(SC(C(=O)O)c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: JIQZAJZGIZSGNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.49, ALogP 4.07, HBA 6, HBD 2, PSA 89.1, QED 0.53
Compound (SMILES): C[C@@]1(C(=O)Nc2cnccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: YSRFTZRNFJRVPH-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.5, ALogP 2.86, HBA 9, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)N(C)c2ccccc2)C1
InChIKey: GBLVWAKPJGOHBU-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.53, HBA 2, HBD 1, PSA 59.65, QED 0.65
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(C)c2)C1
InChIKey: XQFSXHZCPXWBLA-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Oc2ccccc2)C1
InChIKey: JTMIMYFSDMVBSD-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.52, ALogP 4.48, HBA 3, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCC3
InChIKey: XNPLOJGSFOBVNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.42, ALogP 2.42, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: FKDYGVAQWVNMSS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.48, ALogP 4.1, HBA 5, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)cc1
InChIKey: MHMZAQRFOMCIRZ-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.53, ALogP 3.99, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1
InChIKey: YEQCPIHPQUSWMC-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.53, ALogP 3.71, HBA 7, HBD 2, PSA 94.45, QED 0.47
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccncc2)C1
InChIKey: JNHBAFRNPAUMRQ-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)COCC3
InChIKey: ROCGPGBQYUZVQG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.42, ALogP 2, HBA 8, HBD 1, PSA 87.33, QED 0.52
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCOC3
InChIKey: MXKAUTUNIOOCNN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 343.48, ALogP 3.68, HBA 6, HBD 1, PSA 61.03, QED 0.58
Compound (SMILES): CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-FDDCHVKYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: CHFJNJRUOPSOJW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.56, ALogP 3.49, HBA 8, HBD 1, PSA 81.34, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCNCC2)C1
InChIKey: DQZDOMBKCWCMBJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 588.56, ALogP 2.84, HBA 7, HBD 2, PSA 90.7, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: LSRLJRSKPKGQIX-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.26, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(C)cc2)C1
InChIKey: QMTWERAEGSQGDL-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cc(OC)c(OC)c(OC)c2)C1
InChIKey: VXEQCSKVYZKQOR-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 518.61, ALogP 4.53, HBA 5, HBD 2, PSA 96.13, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: YVGNQVANRQOCKL-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.36, ALogP 4.61, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCN(CC)C[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: DKHHCZJGQFFHNM-MHECFPHRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.98, HBA 2, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: RHIKQVGEWPJKKR-DDVMIGOSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.55, ALogP 4.6, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: PFZICYJALFAZMZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.57, ALogP 4.42, HBA 6, HBD 1, PSA 78.67, QED 0.43
Compound (SMILES): COC(=O)C1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: WMAMQEQQNAMERO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.61, ALogP 3.82, HBA 8, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCC(C(N)=O)CC2)C1
InChIKey: MRWJJSUCSMRICR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 630.6, ALogP 3.13, HBA 7, HBD 2, PSA 121.76, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1
InChIKey: VQFLEQLTMBREFT-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 329.35, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccn2)C1
InChIKey: URGPCWMZYZACKR-DYESRHJHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: OWZCHEFDQNYUOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 225.34, ALogP 2.61, HBA 5, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): CCOC(=O)CSc1nc(N)c2ccccc2n1
InChIKey: WFTSGZYZIDLQKL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.32, ALogP 1.87, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)S1
InChIKey: UOQREKKXYMJNBE-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.26, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C(F)(F)F)S1
InChIKey: ORZWUDVTKLXJRG-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.26, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccnc2)C1
InChIKey: KDYQLCOJSHGDEY-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CCSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: XPELZXVJOSLJRI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 239.37, ALogP 3, HBA 5, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2ccccc12
InChIKey: CKMNCQAVWFBZCL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.38, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): O=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: POARIJJCCJDSKV-HNNXBMFYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.52, ALogP 3.14, HBA 9, HBD 3, PSA 116.13, QED 0.43
Compound (SMILES): C=Cn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KXCITGYLZAKTNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 416.4, ALogP 3.49, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: DLVDVUCRGYJHFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZIPKODOOTJSIEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.47, ALogP 4.04, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JKQXAKZVTHNFEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.47, ALogP 4.12, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PGPVKUCEAXXSDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 505.58, ALogP 5.55, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: CAEIDEVSQAUGPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPJOIESQTFYCRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 477.53, ALogP 4.91, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AZLDXOUTWIDEOW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JCHVSBJSIWAJIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSHVIZOMKDIGSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FPXXLJCAHCXGGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGWTYDHLECVCQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.58, ALogP 5.63, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: LWYRFEDQIGXNNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 539.6, ALogP 5.75, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PNOQQVSGIKLEDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SDSLILQCWQPTPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 477.53, ALogP 4.99, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CGEFGGKNDMRHFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: LRHLBUAJTSIOMS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRFQRPBTRKJNBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFIOINHSYJAPDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.5, ALogP 4.6, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HYCRJTFZZLBVSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 403.4, ALogP 2.46, HBA 9, HBD 1, PSA 112.37, QED 0.48
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: KLGDQUYPDOFJCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: URTMGLWEEROVNL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46