lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000252b HTR7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and in absence of DTT by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Mus musculus
UniProt: Q3UXZ9
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of GST tagged human TIP60 expressed in Sf9 cells using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of VHX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of MYST2 (unknown origin) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMW-PTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of MYST4 (unknown origin) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST tagged human PCAF (431 to end residues) expressed in Sf9 cells using biotinylated H3 (1 to 21)-GGK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of GST tagged human GCN5 (323 to end residues) expressed in Sf9 cells using biotinylated H3 (1 to 21)-GGK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Competitive inhibition of p300 HAT
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of synthetic VMA-tagged p300 (1287 to 1652 residues) (unknown origin) expressed in Escherichia coli BL21(RIL)-DE3 cells using H4-15 peptide substrate incubated for 10 mins by radiometric filter binding assay in presence of [14C]acetyl-CoA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of FLAG-tagged p300 (1195 to 1673 residues) (unknown origin) expressed in competent Escherichia coli BL21-CodonPlus(DE3)-RIL cells using histone H4 substrate incubated for 10 mins by scintillation counting method in presence of [14C]acetyl-CoA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 catalytic domain (1284 to 1673 residues) (unknown origin) using FITC- histone H4 peptide (1 to 19 residues) as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 (1195 to 1662 residues) (unknown origin) using FITC-histone H4 as substrate incubated for 10 mins by microfluidic electrophoresis in presence of DTT and BSA
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 (1195 to 1662 residues) (unknown origin) using FITC-histone H4 as substrate incubated for 10 mins by microfluidic electrophoresis in presence of DTT
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 (1195 to 1662 residues) (unknown origin) using FITC-histone H4 as substrate incubated for 10 mins by microfluidic electrophoresis in presence of BSA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 (1195 to 1662 residues) (unknown origin) using FITC-histone H4 as substrate incubated for 10 mins by microfluidic electrophoresis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNZBTOXJQFMTHW-BOYDWSSTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST complex expressed in Escherichia coli using methylated H3-K4 peptide as substrate by peroxidase-coupled assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2257.66
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4