lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)c1nc2ccccc2[nH]1
InChIKey: ANLDJFLVPKZMGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 2.8, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): COCCNc1nc2ccccc2[nH]1
InChIKey: VTUYRTRJDHAFLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 1.62, HBA 3, HBD 2, PSA 49.94, QED 0.72
Compound (SMILES): c1ccc(CCCNc2nc3ccccc3[nH]2)cc1
InChIKey: KVLNHVGHLGUYSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 3.61, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc2ccccc2[nH]1
InChIKey: OXNZOSDMIJOPCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 2.5, HBA 4, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): NCCNc1nc2ccccc2[nH]1
InChIKey: XARCUBHUCFGDIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 0.93, HBA 3, HBD 3, PSA 66.73, QED 0.65
Compound (SMILES): CN(C)CCCN(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: IGMOQQOTBWDFBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 59680 nM (pChEMBL 4.21999979019165)
Descriptors: MW 334.43, ALogP 3.53, HBA 4, HBD 2, PSA 63.84, QED 0.57
Compound (SMILES): c1ccc2[nH]c(NC34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: ZRJGSOYDMCTPLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): c1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: JUYQSMXGDBGGSX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 201.27, ALogP 2.55, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC1CCCCN1c1nc2ccccc2[nH]1
InChIKey: LMKDWQFQVLRLOF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 215.3, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCCN2c1nc2ccccc2[nH]1
InChIKey: VUYWTRRXYXIDQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 3.65, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UALUBYZYORZIOO-LRTDYKAYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G using Boc-Gln-Ala-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 530.97, ALogP 2.29, HBA 6, HBD 4, PSA 154.14, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2C[C@@H]1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: LPGNFEMHCAETQT-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccccc3[C@H]1Cc1n[nH]cc12
InChIKey: QYROKRAXVXLCGS-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.4, ALogP 3.82, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(Cl)c12
InChIKey: QTSFIBNOTUNKRR-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: UTRSFQSRENQBHC-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(Cl)cc3[C@H]1Cc1n[nH]cc12
InChIKey: ANPQRNAPRJICPK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(Cl)cccc12
InChIKey: LGEOWGRTHLRQLS-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 6998 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)cccc12
InChIKey: AWIQEYTUYKAOPG-CXAGYDPISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
InChIKey: UUUCUJRRMJOMAU-PXAZEXFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.37, ALogP 3.49, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(F)c(F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: XYRXKBBOJKFRBK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.38, ALogP 4.1, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(C3CC3)c12
InChIKey: QQBFRTUZHCLFRG-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.45, ALogP 4.09, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(-c3ccc(F)cc3)c12
InChIKey: VXERYLRQRKSKHH-XXBNENTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.48, ALogP 5.02, HBA 4, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc domain of IgG1-fused human BACE1 (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by enzyme addition measured after 16 to 24 hrs by FRET assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 390.42, ALogP 2.52, HBA 6, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3ccc(F)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VDHVQTLHHZZTMJ-GWNIIIPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.55, ALogP 3.02, HBA 8, HBD 1, PSA 78.49, QED 0.39
Compound (SMILES): CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)n1
InChIKey: RKKBPPTYPGTSEA-FNVCAUGXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of MEK1 (unknown origin) kinase activity using fluorescent peptide as substrate by fluorescence assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.61, ALogP 3.51, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccc(N)c1
InChIKey: FIKSBOCRYRLIRP-XCWJXAQQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G using Boc-Gln-Ala-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.97, ALogP 2.17, HBA 6, HBD 4, PSA 142.86, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1nnn[nH]1
InChIKey: BKBRIRMQOJEQGE-GLGOKHISSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G using Boc-Gln-Ala-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.9, ALogP 0.11, HBA 8, HBD 4, PSA 171.3, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cncc(C(=O)O)c1
InChIKey: KDRKKWDEBBFSDS-CRAIPNDOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition Assay: Inhibitory activity of the compounds for recombinant human chymase was measured by method of Pasztor et al. (Pasztor et al., Acta Biol. Hung. 42:285-95, 1991).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.93, ALogP 2.42, HBA 6, HBD 3, PSA 137.93, QED 0.54
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)co1
InChIKey: AJGOHHUCZZWOSX-CZUORRHYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G using Boc-Gln-Ala-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.9, ALogP 2.62, HBA 6, HBD 3, PSA 138.18, QED 0.56
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)O)co1
InChIKey: DQTKBHOUROETQR-TZMCWYRMSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G using Boc-Gln-Ala-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.89, ALogP 2.01, HBA 7, HBD 3, PSA 151.07, QED 0.55
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: XXHHOTZUJIXPJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using biotin-LRRKtide as substrate preincubated for 15 mins prior to substrate addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: LXYYLBIHTZIBPN-JXHGYLODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 57.32 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.53, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: IORWRUWAEHOFPC-BJXGRRSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: ABLVJJLALUMAFD-BJXGRRSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 15.13 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: ULFLOZLOXIDGJI-BJXGRRSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: ONUPTIBKDOMBGJ-QQZIBPAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 10.54 nM (pChEMBL 7.980000019073486)
Descriptors: MW 494.59, ALogP 4.12, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: BFWDKCMZDSXLMZ-RTOPKKFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: RILOSWLLMCBDRY-RTOPKKFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: KEEJLBRJMJHMCJ-RTOPKKFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 10.86 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
InChIKey: QAXIGMXDHAMYPV-SUPQFOESSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of GST-tagged Tcf4 binding to human beta-catenin after 2 hrs by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 697.65, ALogP -0.25, HBA 16, HBD 6, PSA 244.68, QED 0.21
Compound (SMILES): COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: NBLJCYXDMJFFLD-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 850.83, ALogP 6.36, HBA 16, HBD 6, PSA 245.04, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TULKZPPUJGHFFE-SKNFYVPGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin expressed in Escherichia coli BL21 after 45 mins by fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2364.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BTMNVNJATGXPJV-JBPQNXRZSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin expressed in Escherichia coli BL21 after 45 mins by fluorescence polarization assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2392.91
Compound (SMILES): COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-HSZRJFAPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: BEENWLQVSNLXHM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.5, ALogP 4.53, HBA 5, HBD 0, PSA 57.23, QED 0.55
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C)c2)cc1
InChIKey: QQKQBPUGBNLURO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 447.53, ALogP 4.84, HBA 5, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KLJQHLQVCFUHRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: PPVAJUMVCCYQCV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.4, ALogP 5.29, HBA 5, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(OC)c2)cc1
InChIKey: IWRBMOYOOXMRIX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.53, ALogP 4.54, HBA 6, HBD 0, PSA 66.46, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IZNVLQHUXHJTHQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.5, ALogP 4.44, HBA 7, HBD 0, PSA 100.37, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: HIYPVXQBNZAKJJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 502.39, ALogP 5.84, HBA 5, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2Cl)cc1
InChIKey: ZTPULOJYVMLGDX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.39, ALogP 5.84, HBA 5, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1
InChIKey: UKBPZHJYZJZERY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.61, ALogP 5.4, HBA 5, HBD 1, PSA 52.19, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: DGCPNCAPLAHYHM-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.52, ALogP 5.17, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: AQIHRJKNCSPBII-FMIVXFBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.96, ALogP 5.82, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: BBYZKTGONGTGCR-FMIVXFBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.41, ALogP 5.93, HBA 4, HBD 0, PSA 48, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VZIMTUBZBATLAR-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.94, ALogP 5.81, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: SDNXFBRRSBWDOR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 502.39, ALogP 5.84, HBA 5, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(F)c(Cl)c2)cc1
InChIKey: VGKGAWHNFDJGPL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.94, ALogP 5.32, HBA 5, HBD 0, PSA 57.23, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCOc1ccc3ccccc3n1)CC2
InChIKey: BYXULUOFYVLWSA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 4.08, HBA 5, HBD 0, PSA 43.82, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3ccccc3n1)CC2
InChIKey: BIYGRBQQJXIRNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 4.47, HBA 5, HBD 0, PSA 43.82, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3ccccc3n1)CC2
InChIKey: INJGSIJSDCLFLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 4.86, HBA 5, HBD 0, PSA 43.82, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCOc1ccnc3ccccc13)CC2
InChIKey: AMQLFHNUPIHNQO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 4.08, HBA 5, HBD 0, PSA 43.82, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)COc1ccc3ccccc3n1)CC2
InChIKey: NXJKXNYSWXPPHY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 3.22, HBA 5, HBD 0, PSA 60.89, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCOc1ccc3ccccc3n1)CC2
InChIKey: OBOOGPODPPLOFG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.69, HBA 5, HBD 0, PSA 43.82, QED 0.67
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1
InChIKey: DRRLHDVXGXINDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) using MEK1 as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.51, ALogP 4.32, HBA 4, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): CNC(=O)c1cc(O[C@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1
InChIKey: VZOUKWZMPPMODY-XBXGTLAGSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as substrate after 1 hr by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.88, ALogP 4.63, HBA 4, HBD 3, PSA 92.35, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JNPWHXLRBKEIPP-RZDIXWSQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.45, ALogP 4.46, HBA 4, HBD 3, PSA 88.69, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: UHCRWCSTKBZBFL-MGAMQBSKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 425.57, ALogP 4, HBA 3, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: XMHPFTJYRYODSK-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.89, ALogP 5.23, HBA 3, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CNC(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1
InChIKey: VZOUKWZMPPMODY-MQMHXKEQSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as substrate after 1 hr by luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.88, ALogP 4.63, HBA 4, HBD 3, PSA 92.35, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1
InChIKey: PHOYARRDZBFNFG-CTYIDZIISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.91, ALogP 4.97, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CNC(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)ccn1
InChIKey: FLVRIUVRGJFEET-CTYIDZIISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.43, ALogP 3.85, HBA 5, HBD 3, PSA 101.58, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2cccc(C(=O)O)c2)CC1
InChIKey: RAUPBRGAXBXUCP-CTYIDZIISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.85, ALogP 5.57, HBA 3, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CNC(=O)c1cccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIKey: TXYLJBZWPCKJLZ-KOMQPUFPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.89, ALogP 5.23, HBA 3, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cn1
InChIKey: XVUHBENWLBKIMX-MQMHXKEQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.88, ALogP 4.63, HBA 4, HBD 3, PSA 92.35, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XPNZXPSQLQGYMM-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.85, ALogP 5.57, HBA 3, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)ccn1
InChIKey: OUNLWXRDCKWIDY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as substrate after 1 hr by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.39, ALogP 4.78, HBA 5, HBD 3, PSA 101.58, QED 0.51
Compound (SMILES): COc1ccc(COC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC2CCCCCC2)C(=O)N[C@@H](C)C(=O)NN)C(C)C)cc1
InChIKey: CDGQGTCAPATJAN-VSMFIGEKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) binding to FAM-LTFEHYWAQLTS-NH2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 981.16, ALogP 2.63, HBA 14, HBD 8, PSA 300.78, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)OC
InChIKey: CZCUSKVSWXFPBT-NLQTYAGUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) binding to FAM-LTFEHYWAQLTS-NH2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 988.23, ALogP 4.75, HBA 15, HBD 7, PSA 290.01, QED 0.01
Compound (SMILES): COc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@@H](Cc2cn(S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)NN)C(C)C)cc1
InChIKey: UBQPYCBMEQUNOK-UNOODAFMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) binding to FAM-LTFEHYWAQLTS-NH2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 904.1, ALogP 4.17, HBA 12, HBD 6, PSA 246.12, QED 0.04
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: LIWXQSMSAZJCQT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.5, ALogP 2.69, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)c2)s1
InChIKey: HVZMOWIGUYIFDP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.54, ALogP 3.55, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCCC2)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: KVSJQCPJNCQNHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88