lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(-c3ccccc3)c2)cc1
InChIKey: QGGAXEHCBJKZTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2-c2ccccc2)cc1
InChIKey: YNVBEJVIOVQHTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C
InChIKey: TZASHOBYSUICIA-WGYIJZORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as bronchorelaxation activity in presence of propranolol
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.94, ALogP 7.85, HBA 7, HBD 5, PSA 118.05, QED 0.06
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 MAPKalpha in LPS-stimulated human whole blood assessed as decrease in TNFalpha level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HLSURCXVAOWAFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.4, ALogP 3.96, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)ccn2)cc1
InChIKey: UJQPUGFQNIKNAR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
InChIKey: YWWPYGURSDURBZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.51, ALogP 5.06, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: HDFPRKJPIMMORW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: AIBUAENDRJZVDK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.55, ALogP 3.55, HBA 8, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CCN(c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KHSRJLWEMLJKCX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.58, ALogP 3.94, HBA 8, HBD 1, PSA 114.38, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: GAZUMBXPTNFZDE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: POTXEIKHPXLNLL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.51, ALogP 3.68, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4cccc(F)c4)n3)cc2s1
InChIKey: RVCQQGFXZRUZEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(F)cc4)n3)cc2s1
InChIKey: IIUAXNISMZXZFE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: RVCFUPFVNDAYNL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: CJVXPWZJWZDNTG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.55, ALogP 3.85, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
InChIKey: ZKBNFXQBWVGNHF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.46, ALogP 4.32, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: OOTIQBRFCRKTAU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: APXMTNJAMHGVDJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: AJYCJBFSBQHKOS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 453.55, ALogP 4.73, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
InChIKey: XKSGMQQGAXYLFE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.54, ALogP 4, HBA 8, HBD 2, PSA 134.07, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
InChIKey: MKGZBKFXWSPUTF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.56, ALogP 4.43, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1
InChIKey: FJEZIFXPFQZBFH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.98, ALogP 4.78, HBA 7, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc2s1
InChIKey: YBKJDNVXZBTIRO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.95, ALogP 4.77, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)cc2s1
InChIKey: KPJPCGHPNIPOEU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Activation of human utrophin-1 in iDMD cells by HTRF assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: CPMBLSFBUPSHGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 300.75, ALogP 4.5, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: LCGRAUSKPSGLOT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1
InChIKey: AIYCRHJZMXDRDI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4Cl)c3)cc2s1
InChIKey: CNNMZNARDXPHPB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: VXTMTTWBWRDTGW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIKey: DBVXEDIWOSVHPX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(C)(C)C)c4)c3)cc2s1
InChIKey: RGEBDUAFRMIURN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIKey: GPYZSWHMVWHHIR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cc2s1
InChIKey: AFILYMFIVVCTKT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(F)c4)c3)cc2s1
InChIKey: OYNVIRWWJGTUHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at S473 in human U-87MG cells at 5 mM after 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C(=O)OCC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CMQQVVSHAASTRM-NRJGBIRPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.63, ALogP 2.16, HBA 12, HBD 0, PSA 157.8, QED 0.24
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: ZKRCVUKXMGVTGN-PVVLJIKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 574.58, ALogP 1.38, HBA 12, HBD 0, PSA 157.8, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3c3ccccc34)C[C@]21C
InChIKey: KSRFIRGKIWPAQN-DPMGHXALSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.57, ALogP 3.79, HBA 8, HBD 0, PSA 105.2, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C
InChIKey: RWHDALCENIBPKK-MCOKYAIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 704.77, ALogP 5.47, HBA 10, HBD 0, PSA 131.5, QED 0.2
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C
InChIKey: KUDVXUBNZGTBHL-GEMOSIONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 718.8, ALogP 5.64, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OCC
InChIKey: YBRXYXZMDSIZKV-JUGOEGLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.63, ALogP 3.76, HBA 11, HBD 0, PSA 148.57, QED 0.34
Compound (SMILES): COC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC
InChIKey: JGLDRKQGSIVCSD-RYLIGVMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.58, ALogP 2.98, HBA 11, HBD 0, PSA 148.57, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccc4ccccc4c3)C[C@]21C
InChIKey: LTVHITHSFQIDTL-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 492.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.97, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor expressed in CHO Flip cells assessed as increase in radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor expressed in CHO Flip cells assessed as increase in radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: OEZAPPGGKZESBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 60 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis in presence of cofactor magnesium
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 376.77, ALogP 2.48, HBA 5, HBD 1, PSA 79.61, QED 0.82
Compound (SMILES): NCc1cc2ccccc2s1
InChIKey: WKYFWFHTABURGB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from human HeLa cell derived P2 membrane assessed as reduction in amyloid beta (1 to 40 residues) using recombinant human APP-C100 as substrate by DELFIA-based immunoassay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: LJUOJSBZZTZROX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human recombinant histamine H4 receptor expressed in SK-NM-C cells after 45 mins
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: RWBWCXVARSSZKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.94, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: HGXIXRDSWVTXLX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 437.58, ALogP 3.69, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1
InChIKey: ZAZPPOBRQFIKRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.52, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1
InChIKey: VRJXNVWZJIUSSO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: OXVZLPIGSCONSD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 489.69, ALogP 5.41, HBA 5, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIKey: PFLVUDAFKXUKEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 470.62, ALogP 4.36, HBA 5, HBD 0, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(C#N)ccc3C2=O)CC1
InChIKey: UAORLSRHSCKPEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.54, ALogP 3.17, HBA 5, HBD 0, PSA 59.81, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: XKAIELUQYYUCFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.55, ALogP 3.28, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: CVABPTLRAQIZJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.51, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of purified N-terminal GST-tagged LRRK2 G2019S mutant autophosphorylation activity using myelin basic protein as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIKey: BRACFVJODBYDLR-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.63, ALogP 5.61, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE at 10 uM after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system at 4 nM after 1 hr by fluorescence polarization assay
Measurement: Kd = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of human Lyp expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of human Lyp expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
InChIKey: DNVDKAWXAWHRBJ-HIJQYJRJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as bronchorelaxation activity against histamine-induced contraction
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 787.08, ALogP 7.05, HBA 8, HBD 6, PSA 151.23, QED 0.04
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C
InChIKey: TZASHOBYSUICIA-WGYIJZORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as bronchorelaxation activity against histamine-induced contraction
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.94, ALogP 7.85, HBA 7, HBD 5, PSA 118.05, QED 0.06
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 expressed in sf9 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: CPMBLSFBUPSHGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 300.75, ALogP 4.5, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C(=O)OCC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CMQQVVSHAASTRM-NRJGBIRPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: ED50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 602.63, ALogP 2.16, HBA 12, HBD 0, PSA 157.8, QED 0.24
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: ZKRCVUKXMGVTGN-PVVLJIKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: ED50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 574.58, ALogP 1.38, HBA 12, HBD 0, PSA 157.8, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: OEZAPPGGKZESBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 60 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis in presence of cofactor manganese
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.77, ALogP 2.48, HBA 5, HBD 1, PSA 79.61, QED 0.82
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1B5
Assay: Inhibition of human gamma secretase by western blot assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: RWBWCXVARSSZKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.94, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: HGXIXRDSWVTXLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63