lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O
InChIKey: OFUZLVSBIDUXSY-HWKANZROSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 458.51, ALogP 2, HBA 8, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O
InChIKey: OQSNNIWSHKSCMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.5, ALogP 1.53, HBA 8, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: HXDFTIKWFBOJCC-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 472.29, ALogP 3.46, HBA 6, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: RLHKSISLPJRVJB-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.39, ALogP 2.84, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC2CCCCC2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: FFRTZPOZWGTAJA-VMPITWQZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.44, ALogP 3.08, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC(C)c2ccccc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: ONGQHBVTRXKUFP-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.45, ALogP 3.3, HBA 6, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CNC(C)=O)c1
InChIKey: WEKXUBCMPGGWRF-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 2.12, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: OIYXEXDTZFSZSM-KQQUZDAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.38, ALogP 2.67, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: NVOJSUWBSQYLQL-YDFGWWAZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.5, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: KDOHSVFLLRKTMB-GWJCSSMESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.41, ALogP 2.92, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: ZRUYDQQRBJKALG-PTUVGOCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.56, ALogP 3.63, HBA 6, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZYHJMOZGMHULPA-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 6648 nM (pChEMBL 5.179999828338623)
Descriptors: MW 313.4, ALogP 0.4, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: CNTAQJJKIIBOQW-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 1.97, HBA 5, HBD 3, PSA 102.68, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NVEHHLIUGKSLBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.59, ALogP 2.88, HBA 5, HBD 4, PSA 118.47, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: HHWJNIXDCNTTTC-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.44, ALogP -0.08, HBA 5, HBD 5, PSA 138.56, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: OJIYHXVOKHBHJY-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 6946 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.54, ALogP 1.49, HBA 5, HBD 5, PSA 138.56, QED 0.22
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: JGGQDYGJHAGCSW-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 498.63, ALogP 2.41, HBA 5, HBD 6, PSA 154.35, QED 0.11
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NS(C)(=O)=O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SPIVRZSUDNHNIY-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 19085 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.46, ALogP -0.2, HBA 6, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NS(C)(=O)=O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: ROAMHVDTVHEBHH-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 403.51, ALogP -0.68, HBA 6, HBD 5, PSA 163.47, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: FOEAWVQTXZTPBB-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.48, ALogP 0.21, HBA 6, HBD 5, PSA 163.47, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: KNUGSZUEXYAVIX-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.59, ALogP 0.49, HBA 6, HBD 5, PSA 163.47, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)c2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: AMAXGSNGTPZEHY-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 13399 nM (pChEMBL 4.869999885559082)
Descriptors: MW 465.58, ALogP 0.75, HBA 6, HBD 5, PSA 163.47, QED 0.27
Compound (SMILES): Nc1nc(NCc2ccc(F)cc2)c2ccccc2n1
InChIKey: FYGHGAPYEPISAS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.3, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: DECSMGXZYHHMMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.52, ALogP 4.76, HBA 5, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): CC(CNC(=O)c1ccc2ccccc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: MVYHZKGGHALTTJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CC(CNC(=O)c1ccc(F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: DKSJPFQWAQFICF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 410.49, ALogP 2.37, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): CC(CNC(=O)c1ccc(Br)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: WMCLVUMAAQCPPR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.4, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: LKCXIWCSRUFKCI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.53, ALogP 2.85, HBA 4, HBD 3, PSA 80.47, QED 0.56
Compound (SMILES): CC(CNC(=O)c1cc2ccccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: CTTRQHYEYOUQGF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.54, ALogP 2.71, HBA 4, HBD 3, PSA 80.47, QED 0.58
Compound (SMILES): CC(CNC(=O)c1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: DSGRPFMAVURMAX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CC1CC(n2c(=O)[nH]c3ccccc32)CCN1CCNC(=O)c1ccc(F)cc1
InChIKey: NMSOMEDMEITKLR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 7315 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.47, ALogP 2.92, HBA 4, HBD 2, PSA 70.13, QED 0.7
Compound (SMILES): CC1CC(n2c(=O)[nH]c3ccccc32)CCN1CCNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZWHYHBMBLWIQFI-NLDTVIPQSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.54, ALogP 3.27, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)C(F)C1)c1ccc(F)c(F)c1
InChIKey: AQTISJBZVLTTCT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.42, ALogP 2.62, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1ccc2ccccc2c1
InChIKey: RBCRTNHIHADOSN-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 440.55, ALogP 3.8, HBA 4, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1ccc(F)cc1
InChIKey: MJGCPMCOWQSQKX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.48, ALogP 2.78, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1ccc(Br)cc1
InChIKey: BDLFMICJAUCMKZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 469.38, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.6
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1cc2cc(F)ccc2[nH]1
InChIKey: SHTZQICSLLBOBJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 447.51, ALogP 3.26, HBA 4, HBD 3, PSA 85.92, QED 0.44
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1cc2ccccc2[nH]1
InChIKey: WQIAHGPFPKAAQF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.52, ALogP 3.12, HBA 4, HBD 3, PSA 85.92, QED 0.46
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)c1ccc(F)c(F)c1
InChIKey: NBFIGLOBSRAMFW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 426.47, ALogP 2.92, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: UMHGFJLIEZATMX-PFNOACBWSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.55, ALogP 3.13, HBA 4, HBD 2, PSA 70.13, QED 0.63
Compound (SMILES): N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: XKOWCMHUPUQQEP-KIRGPYDBSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 571.55, ALogP -0.48, HBA 13, HBD 6, PSA 224.04, QED 0.11
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCCOC)CC1
InChIKey: NWAWUOJNDHTFIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.97, ALogP 3.63, HBA 7, HBD 0, PSA 59.31, QED 0.54
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1
InChIKey: RNIPCZJSAUJLLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.99, ALogP 3.43, HBA 8, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1
InChIKey: CHHAVMUCQABXCB-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H](C)CO)c2n1
InChIKey: CHHAVMUCQABXCB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1
InChIKey: BHSFBZWVKDKDEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.94, ALogP 2.93, HBA 7, HBD 1, PSA 70.31, QED 0.71
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CC(C)(C)O)c2n1
InChIKey: YFTCLNZWBGCELR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.94, ALogP 2.98, HBA 7, HBD 1, PSA 70.31, QED 0.71
Compound (SMILES): CN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)C1
InChIKey: DARGRLYIWOVHCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.54, ALogP 3.12, HBA 5, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1CC1
InChIKey: NAZUFIZPNVHKBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.54, ALogP 2.57, HBA 5, HBD 1, PSA 98.29, QED 0.83
Compound (SMILES): CN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC(C)(C)O)C1
InChIKey: IXSQJWNTRSUVLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.55, ALogP 2.48, HBA 6, HBD 1, PSA 75.43, QED 0.84
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C)C3)ccc21
InChIKey: KAYXDULUFFZBHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.57, ALogP 2.27, HBA 6, HBD 0, PSA 58.44, QED 0.75
Compound (SMILES): CN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2(O)CCOCC2)C1
InChIKey: QBXLXBAKKFKYNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.59, ALogP 2.25, HBA 7, HBD 1, PSA 84.66, QED 0.78
Compound (SMILES): CC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C)C4)ccc32)CC1
InChIKey: RSLFNRJPKFNANW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 460.64, ALogP 2.97, HBA 6, HBD 0, PSA 75.51, QED 0.69
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CCOC(F)(F)F
InChIKey: PZIFWOSKAHGAJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.49, ALogP 2.7, HBA 6, HBD 1, PSA 107.52, QED 0.71
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC(C)(C)O
InChIKey: WWNNKDJOKYRJSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.55, ALogP 1.93, HBA 6, HBD 2, PSA 118.52, QED 0.76
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1(O)CCOCC1
InChIKey: NCBKNYZWTNPQAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 1.7, HBA 7, HBD 2, PSA 127.75, QED 0.69
Compound (SMILES): CC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C(N)=O)C4)ccc32)CC1
InChIKey: CJVLIWZGQLBPRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.64, ALogP 2.42, HBA 6, HBD 1, PSA 118.6, QED 0.69
Compound (SMILES): CCN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCN(C)C)C1
InChIKey: GPTAFFHSWDOBMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.6, ALogP 2.66, HBA 6, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CC(F)(F)F)C3)ccc21
InChIKey: MSGJPCGXFLUMET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 460.57, ALogP 3.21, HBA 6, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21
InChIKey: OAYGNQGEUIFBFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.6, ALogP 1.64, HBA 7, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): COCCN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCN(C)C)C1
InChIKey: QSUDVPGYNDMTCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.62, ALogP 2.29, HBA 7, HBD 0, PSA 67.67, QED 0.6
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(S(C)(=O)=O)C3)ccc21
InChIKey: JHHIKRYOCNHROC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.63, ALogP 1.6, HBA 7, HBD 0, PSA 92.58, QED 0.63
Compound (SMILES): CC(C)c1oc(=O)n(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: SBRKTZIAYHXAPK-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.87, ALogP 8.02, HBA 5, HBD 1, PSA 81.67, QED 0.21
Compound (SMILES): CC(C)c1oc(=O)n(CCc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AWYUDZGGYZAHLK-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.9, ALogP 8.22, HBA 5, HBD 1, PSA 81.67, QED 0.19
Compound (SMILES): CC(C)c1occ(COc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OWZKINDEUIPULJ-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 571.88, ALogP 9.39, HBA 4, HBD 1, PSA 68.9, QED 0.19
Compound (SMILES): CC(C)n1cnc(COc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: LQZYGZRNRVJNBD-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 571.89, ALogP 8.45, HBA 5, HBD 1, PSA 73.58, QED 0.19
Compound (SMILES): CC(C)c1ncn(CCc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: JYEQUZYSYZKWNI-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase reporter/ transient transfection assay
Measurement: EC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 569.92, ALogP 8.66, HBA 4, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): CC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: PBLITAVBQJQFQV-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase reporter/ transient transfection assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 542.85, ALogP 7.93, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: DZHZHOIEJIGTPF-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase reporter/ transient transfection assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.85, ALogP 7.8, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NDIBOOWJNYMLLL-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase reporter/ transient transfection assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.86, ALogP 8.4, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CNC(=O)C3CCCN3)c2)ncc1Cl
InChIKey: OBVABXWHTLZJKU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523, ALogP 2.78, HBA 8, HBD 6, PSA 149.17, QED 0.25
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2cccc(NC(=O)CNC(=O)NC(C)(C)C)c2)ncc1Cl
InChIKey: YUMFNFPTDIQTLX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543, ALogP 4.15, HBA 7, HBD 6, PSA 149.17, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: BDVGHJLTQZVVPA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.97, ALogP 3.7, HBA 8, HBD 4, PSA 139.1, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(NC(=O)CN)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: ANDWXAGCNLNBJR-ZXYKHMISSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.92, ALogP 2.12, HBA 7, HBD 5, PSA 134.06, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: DEIJESKINOLXTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 461.94, ALogP 2.89, HBA 8, HBD 5, PSA 151.13, QED 0.34
Compound (SMILES): CN(c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl)S(C)(=O)=O
InChIKey: DDJXYPNRMVLPDE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 475.96, ALogP 2.91, HBA 8, HBD 4, PSA 142.34, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(Nc3cccc(NC(=O)CN)c3)ncc2Cl)c2ccccc21
InChIKey: KAUATHMNNAUCHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.97, ALogP 2.69, HBA 8, HBD 3, PSA 133.55, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)[C@H](C)N)c2)ncc1Cl
InChIKey: AHNSCZJRLJXRAM-AWEZNQCLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 489, ALogP 4.09, HBA 8, HBD 4, PSA 139.1, QED 0.37
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
InChIKey: MVMGHPHRNLHXAW-NRFANRHFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 517.06, ALogP 4.72, HBA 8, HBD 4, PSA 139.1, QED 0.32
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3(N)CC3)c2)ncc1Cl
InChIKey: OMQJQXGWKUBIPW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.01, ALogP 4.23, HBA 8, HBD 4, PSA 139.1, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C(C)(C)N)c2)ncc1Cl
InChIKey: LCCBBQQRBMWQEO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 503.03, ALogP 4.48, HBA 8, HBD 4, PSA 139.1, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)[C@@H](N)Cc3c[nH]cn3)c2)ncc1Cl
InChIKey: DCMKAPVKXJVEOA-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.06, ALogP 4.03, HBA 9, HBD 5, PSA 167.78, QED 0.19
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCN)c2)ncc1Cl
InChIKey: SXWCURZBDVOHEJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489, ALogP 4.09, HBA 8, HBD 4, PSA 139.1, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCCN)c2)ncc1Cl
InChIKey: ATOVGFGJTVTJSL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.03, ALogP 4.48, HBA 8, HBD 4, PSA 139.1, QED 0.32
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CCN3)c2)ncc1Cl
InChIKey: SOBJVDFONGAIIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.01, ALogP 4.1, HBA 8, HBD 4, PSA 125.11, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CNC3)c2)ncc1Cl
InChIKey: JHGVPFVBTWQAIJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.01, ALogP 3.96, HBA 8, HBD 4, PSA 125.11, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CN(C(=O)CCCN(C)C)C3)c2)ncc1Cl
InChIKey: FYBQYJIHDABNSZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 614.17, ALogP 4.54, HBA 9, HBD 3, PSA 136.63, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)ncc1Cl
InChIKey: CXFLFTVIZRBMKT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 545.07, ALogP 4.07, HBA 9, HBD 3, PSA 125.55, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3C[C@@H](C)O[C@@H](C)C3)c2)ncc1Cl
InChIKey: QGVMEYLFVOBUHE-KDURUIRLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 573.12, ALogP 4.85, HBA 9, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl
InChIKey: VUPKYIDSZYTBHB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.08, ALogP 3.64, HBA 9, HBD 4, PSA 128.35, QED 0.32
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)ncc1Cl
InChIKey: CSMSPOIEMWPZLD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 558.11, ALogP 3.99, HBA 9, HBD 3, PSA 119.56, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C4COC4)CC3)c2)ncc1Cl
InChIKey: BLQJPEQBTMZVKM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 600.14, ALogP 3.75, HBA 10, HBD 3, PSA 128.79, QED 0.32
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ncc1Cl
InChIKey: FJSAYHJPHADVOT-MDWZMJQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 655.22, ALogP 4, HBA 10, HBD 3, PSA 139.87, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)CO)CC3)c2)ncc1Cl
InChIKey: YRQIZIMDOXXDDC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.12, ALogP 2.87, HBA 10, HBD 4, PSA 156.86, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CN4)c2)ncc1Cl
InChIKey: VGPUSZSVCBVTBJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.09, ALogP 3.78, HBA 9, HBD 4, PSA 128.35, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl
InChIKey: QNSVPWJRRFJFHY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 571.1, ALogP 4.6, HBA 9, HBD 3, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CC4O)c2)ncc1Cl
InChIKey: XLCWUIJQDPUYAW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.1, ALogP 4.19, HBA 9, HBD 4, PSA 136.55, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCC4CNCC43)c2)ncc1Cl
InChIKey: HVZHUYCJAOSSBB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 570.12, ALogP 4.03, HBA 9, HBD 4, PSA 128.35, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CNCC4C3)c2)ncc1Cl
InChIKey: WYRLDZNQPSAQEB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 570.12, ALogP 3.89, HBA 9, HBD 4, PSA 128.35, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3ccco3)c2)ncc1Cl
InChIKey: AQRHXRWJOUUDKH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 526.02, ALogP 5.57, HBA 8, HBD 3, PSA 126.22, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3cc4ccccc4[nH]3)c2)ncc1Cl
InChIKey: LBVKJYSNGDPIJD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.09, ALogP 6.46, HBA 7, HBD 4, PSA 128.87, QED 0.16
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccc(F)cc1)CC2
InChIKey: ZDMFHFPYBPYLCX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 300.33, ALogP 2.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): N#Cc1ccc(NC2CCc3ccc(C(=O)NO)cc3C2)cc1Cl
InChIKey: VBBLVDIRGKUPNB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.8, ALogP 3.3, HBA 4, HBD 3, PSA 85.15, QED 0.59
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccccn1)CC2
InChIKey: AEYZGBBUAPCNAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ncccn1)CC2
InChIKey: JPOSGBAFUMSWBQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.32, ALogP 1.56, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccccc3)n1)CC2
InChIKey: XQSZMEXRSABCGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.42, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.49