lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: PLFXFPSZSLXQFL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.46, ALogP 3.64, HBA 7, HBD 1, PSA 83.36, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIKey: FGXSOXXSWXJIQM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.57, ALogP 2.33, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIKey: FLCLHXMTMSHLQL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.61, ALogP 3.25, HBA 6, HBD 1, PSA 70.47, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIKey: JQFOPXWJVQBOHK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.64, ALogP 3.28, HBA 6, HBD 0, PSA 61.68, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: YOJJQIDWBPPINE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.49, ALogP 3.35, HBA 6, HBD 0, PSA 61.68, QED 0.6
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NTLWEQJWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 574.64, ALogP -2.31, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](C(=O)Nc2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: DWTVEANYCFBRHD-JOXUJNMQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 459.51, ALogP 4.16, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](C(=O)NCc2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: HSGQEZWDMYGSPC-GOMRNUEMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.54, ALogP 3.84, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](C(=O)NC2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: BDDXQUQHGVSCTR-HJWMAQEXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.48, ALogP 2.8, HBA 3, HBD 2, PSA 75.43, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](C(=O)NCC2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: NDMWSBYHFLBRKK-LJQHDNKASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.51, ALogP 3.05, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DDBJRRSRULFXBC-BYNNNNKLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.45, ALogP 3.09, HBA 4, HBD 1, PSA 72.63, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: RREYZXSUKFOFDM-LNNXVMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.4, ALogP 2.61, HBA 3, HBD 2, PSA 83.63, QED 0.76
Compound (SMILES): CC(=O)OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DJJDMDCQSLKDBW-YEOLMYPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.45, ALogP 3.09, HBA 4, HBD 1, PSA 72.63, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: DKYAPNCLSWLGEV-CCFTVXDOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.49, ALogP 3.48, HBA 4, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: CUPQJPMQXXJSAK-PBWVOLNLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.52, ALogP 3.87, HBA 4, HBD 1, PSA 72.63, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: HZKRKRMDFDMUHJ-FAODYONGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 1, PSA 72.63, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: UGQRLTWQTVSQKI-GHCZAOPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 474.52, ALogP 4.38, HBA 4, HBD 1, PSA 72.63, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: JJTBTXLRWMNOIC-KTMFAHBVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.42, ALogP 2.52, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): CC(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GDRYWXSIQDOYFP-YEOLMYPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNC(=O)C2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: VGQZCJVKEOWUNR-CCFTVXDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.51, ALogP 3.05, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: LZDBFDLAKUEXAW-PBWVOLNLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.53, ALogP 3.44, HBA 3, HBD 2, PSA 75.43, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: MTZIJSWPIYVOMC-FAODYONGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.56, ALogP 3.83, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: UIHVTBVNZCCFNR-GHCZAOPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.54, ALogP 3.95, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: UPYWNAQJAZBAGX-UJAPCULTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 523.62, ALogP 3.81, HBA 4, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): CS(=O)(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: RVPBGNOMMIGRLE-WGDDSDEBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant his6-tagged DPP4 using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.52, ALogP 2.07, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNS(=O)(=O)C(F)(F)F)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: UBHNJMJLCJASME-KTMFAHBVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant his6-tagged FAP (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 34180 nM (pChEMBL 4.46999979019165)
Descriptors: MW 501.49, ALogP 2.96, HBA 4, HBD 2, PSA 92.5, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2O
InChIKey: UVSBTRVDVBPUOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: DCBAUCRPRDYNOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 309.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): c1ccc(CNC2CCc3ccccc3CC2)cc1
InChIKey: DPUYSZJVGFTTMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 251.37, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): c1ccc(CCNC2CCc3ccccc3CC2)cc1
InChIKey: GVXRNVRTZGRWBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCCCNC2CCc3ccccc3CC2)cc1
InChIKey: MSCYBWIUMIJJDT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 293.45, ALogP 4.55, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): c1ccc(C2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: DHMDOIVYRXIWRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.46, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(N2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: CZIBHYWYOVBRJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.45, ALogP 3.76, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: VWLUFYCJZSWCQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 319.49, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc([C@H]2CC[C@@H](NC3CCc4ccccc4CC3)CC2)cc1
InChIKey: NWGKQRBTWLCEFA-DKXQDJALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.49, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc([C@H]2CC[C@H](NC3CCc4ccccc4CC3)CC2)cc1
InChIKey: NWGKQRBTWLCEFA-AFARHQOCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.49, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: VHAMUAPHHPFYFH-XDPXTERHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.74, ALogP 7.53, HBA 4, HBD 1, PSA 80.67, QED 0.29
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: UQRYBEIUZCZSDS-YQGSKJJCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.72, ALogP 6.71, HBA 5, HBD 1, PSA 97.74, QED 0.38
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3=O
InChIKey: GKDKSGPHZWIMRU-MYYVXHGESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 548.72, ALogP 6.71, HBA 5, HBD 1, PSA 97.74, QED 0.38
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)N2CCNCC2)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: RFWGEJBYJLAVFJ-KDCZBXDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 602.86, ALogP 6.88, HBA 5, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): CN1CCN(C(=O)CC[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)CC1
InChIKey: BIHNHFNGEVDIAG-OTSUJLJCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 31510 nM (pChEMBL 4.5)
Descriptors: MW 616.89, ALogP 7.22, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CN(C)C(=O)CC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: GREQHDXRBFCKJO-DPDWJHGJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 561.81, ALogP 7.53, HBA 4, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): COC(=O)CC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: RYVPHYGDJJEMAV-WZEOZWDXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.76, ALogP 7.62, HBA 5, HBD 0, PSA 69.67, QED 0.26
Compound (SMILES): CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: ZDIDYUCZHCFVOB-VGUPQTSQSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 600.84, ALogP 9.03, HBA 4, HBD 1, PSA 80.67, QED 0.18
Compound (SMILES): CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCNCC2)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: ZPAUOAZEFKGGHV-FHZYILRCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 668.96, ALogP 8.38, HBA 5, HBD 1, PSA 75.71, QED 0.17
Compound (SMILES): CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCN(C)CC2)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: JYCVZGFAOWIUFR-NDMFYWIGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 682.99, ALogP 8.72, HBA 5, HBD 0, PSA 66.92, QED 0.16
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(N)=O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: SZRVYOXLOWKCDS-XDPXTERHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.75, ALogP 6.93, HBA 4, HBD 1, PSA 86.46, QED 0.3
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC#N)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: VFCVRLXMFZYCJV-LTHPCWSQSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.74, ALogP 7.97, HBA 4, HBD 0, PSA 67.16, QED 0.28
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCc2nnn[nH]2)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIKey: MQGDJJDVPAPPOR-XDPXTERHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 558.77, ALogP 6.81, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): COc1ncc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F
InChIKey: MSQQWMIPDSCJOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.32, ALogP 2.11, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ncc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: YEWABQMWBKESOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 357.35, ALogP 1.6, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-MRVPVSSYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-QMMMGPOBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: ZWLQCJDCCOOFJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.35, ALogP 2.71, HBA 9, HBD 3, PSA 131.96, QED 0.53
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JTIBGKGGRQKKJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.4, ALogP 2.34, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc(C3(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: LDEKSEIDMAEWQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.39, ALogP 2.09, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-VIFPVBQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-SECBINFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: VWJMXEJPKWZLNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.43, ALogP 2.38, HBA 9, HBD 3, PSA 131.96, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZZDDSJQCHASOIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(F)c2)n1
InChIKey: QTCHCGFCYOHSMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.38, ALogP 2.33, HBA 8, HBD 3, PSA 122.73, QED 0.65
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C
InChIKey: ZVLPCWDGIPHSSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.44, ALogP 2.51, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F
InChIKey: DDKMFSTVGYJPSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.41, ALogP 3.22, HBA 9, HBD 3, PSA 131.96, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BQJPZFLREHORGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.47, ALogP 2.76, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: HUEVBCXRDKKBRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.57, ALogP 6.37, HBA 2, HBD 1, PSA 19.03, QED 0.36
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccccc2)CC1
InChIKey: JBXDGESFQNPBFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.58, ALogP 6.23, HBA 2, HBD 1, PSA 19.03, QED 0.38
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(C)cc2)CC1
InChIKey: PEHVIDOBHKJWSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.6, ALogP 6.54, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(O)cc2)CC1
InChIKey: QULTXLKAKCQMRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.57, ALogP 5.94, HBA 3, HBD 2, PSA 39.26, QED 0.37
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(OC)cc2)CC1
InChIKey: VGSYCJKOMDSIPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.6, ALogP 6.24, HBA 3, HBD 1, PSA 28.26, QED 0.34
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(C(N)=O)cc2)CC1
InChIKey: CRBGNOGVLJKUSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): Cc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: OVVLDNUJGJJFNW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.54, ALogP 6.12, HBA 2, HBD 1, PSA 19.03, QED 0.4
Compound (SMILES): OCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: DTLONXZATYJNCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 416.54, ALogP 5.3, HBA 3, HBD 2, PSA 39.26, QED 0.41
Compound (SMILES): COC(C)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: IREPBLFFNURPJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 444.59, ALogP 6.52, HBA 3, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): CCOC(=O)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: ZDNRSFQTWFIIDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 5.98, HBA 4, HBD 1, PSA 45.33, QED 0.26
Compound (SMILES): CCc1[nH]c2ccccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: NMYOEGLWLBKTCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.58, ALogP 6.23, HBA 2, HBD 1, PSA 19.03, QED 0.38
Compound (SMILES): OCc1[nH]c2ccccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: IVMJBDLZRRUJCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.55, ALogP 5.16, HBA 3, HBD 2, PSA 39.26, QED 0.43
Compound (SMILES): COC(C)c1[nH]c2ccccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: KYLUBFIZIDMYKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125J]-eotaxin-1 from human CCR3 transfected in human K562 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 426.6, ALogP 6.38, HBA 3, HBD 1, PSA 28.26, QED 0.33
Compound (SMILES): CCc1[nH]c2cc(C)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: TVSACSZJCZUBIY-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.6, ALogP 6.54, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): CCc1[nH]c2cc(O)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: RUBACXIFRPVRKI-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.57, ALogP 5.94, HBA 3, HBD 2, PSA 39.26, QED 0.37
Compound (SMILES): CCc1[nH]c2cc(OC)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: LQECSCQKFZFLPJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.6, ALogP 6.24, HBA 3, HBD 1, PSA 28.26, QED 0.34
Compound (SMILES): CCc1[nH]c2cc(C(N)=O)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: HACDQWKCIZHKJO-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): CCc1[nH]c2cc(C(=O)O)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: YMDBLLFLWGQRTQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.58, ALogP 5.93, HBA 3, HBD 2, PSA 56.33, QED 0.34
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1C
InChIKey: CSRQGGQDNMNQEX-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.59, ALogP 6.38, HBA 3, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
InChIKey: YWGYONXMCGHURW-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.66, ALogP 7.83, HBA 3, HBD 0, PSA 8.17, QED 0.18
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1CC(=O)O
InChIKey: MPXYNWUUGMMVRW-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.6, ALogP 5.93, HBA 4, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cc1
InChIKey: QXCXDQFFJYBNTP-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.67, ALogP 7.53, HBA 4, HBD 1, PSA 45.47, QED 0.18
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: QTAMIHYZGWVETD-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 558.7, ALogP 7.01, HBA 6, HBD 1, PSA 62.63, QED 0.16
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1Cc1ccc(C(=O)O)cc1
InChIKey: ZQJAWBVNTLAXOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 548.7, ALogP 7.59, HBA 4, HBD 1, PSA 45.47, QED 0.16
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1
InChIKey: YUCBOQQXHCEAOT-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CCOC(=O)Cn1c(CC)c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc21
InChIKey: MAFSPAYMPQWVRE-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.66, ALogP 6.41, HBA 5, HBD 0, PSA 34.47, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)cc1
InChIKey: JRCSAKBNGXSAGM-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 562.73, ALogP 8.01, HBA 5, HBD 0, PSA 34.47, QED 0.11
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)nc1
InChIKey: WCDMZYLZUNFULY-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cccc(C(=O)O)n1
InChIKey: RKONWZSIRONAFM-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)n1
InChIKey: MFNWFHKBFKEKAN-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cc(C(=O)O)ccn1
InChIKey: OVJKHLOCYYVIIT-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19