lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O
InChIKey: UMORPXPUJYPMJT-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 59, QED 0.43
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCCC1
InChIKey: NTDDWLRUVQHHNR-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.45, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCCCC1
InChIKey: SMSASACESAAFCQ-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate by Michaelis-Menten equation
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.47, ALogP 4.29, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCN(C)CC1
InChIKey: GDMCQUBATIKMDR-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.49, ALogP 3.05, HBA 6, HBD 1, PSA 62.24, QED 0.57
Compound (SMILES): O=C(CCCCc1cccn1Cc1cccc(-c2ccccc2)c1)NO
InChIKey: HVTRBOFCGKSVKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.45, ALogP 4.42, HBA 3, HBD 2, PSA 54.26, QED 0.36
Compound (SMILES): O=C(CCCCc1nccn1Cc1cccc(-c2ccccc2)c1)NO
InChIKey: HOPIRRMKRRNWLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1cnn(Cc2cccc(-c3ccccc3)c2)c1)NO
InChIKey: GTBOGZJGSQYYIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 60 mins by fluorimetric assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccnn1Cc1cccc(-c2ccccc2)c1)NO
InChIKey: CXCVZUPWLPTVOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ncc2n1Cc1ccccc1-2)NO
InChIKey: BHAJHQHMYTYXSH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 271.32, ALogP 2.13, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): O=C(CCCCc1ccc2n1Cc1ccccc1-2)NO
InChIKey: QQVVOADCFISQEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 270.33, ALogP 2.74, HBA 3, HBD 2, PSA 54.26, QED 0.43
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccccc2)n1)NO
InChIKey: RPSNRTZHECIRFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.34, ALogP 2.15, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 after 60 mins by fluorimetric assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Cn2ccc(CCCCC(=O)NO)n2)cc1
InChIKey: DHPTXCYGINYMBY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.44, ALogP 3.45, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): Cc1ccc(Cn2ccc(CCCCC(=O)NO)n2)cc1
InChIKey: WHGNNTDLQZLTER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.36, ALogP 2.46, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Br)cc2)n1)NO
InChIKey: KUMOWDXVWDYLCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.23, ALogP 2.91, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc([N+](=O)[O-])cc2)n1)NO
InChIKey: IGBASONUCXPAGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 2.06, HBA 6, HBD 2, PSA 110.29, QED 0.33
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(C(F)(F)F)cc2)n1)NO
InChIKey: DRPWGIFMCQXPNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.33, ALogP 3.17, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(N3CCOCC3)cc2)n1)NO
InChIKey: XLLRRWQLIXDREV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.44, ALogP 1.99, HBA 6, HBD 2, PSA 79.62, QED 0.43
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(F)cc2)n1)NO
InChIKey: BOQPMRAQDIEBMD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 291.33, ALogP 2.29, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(OCc3ccccc3)cc2)n1)NO
InChIKey: TTZOOHJPRMQTAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.46, ALogP 3.73, HBA 5, HBD 2, PSA 76.38, QED 0.32
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Oc3ccccc3)cc2)n1)NO
InChIKey: TXZWBLJNJVYIGX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.43, ALogP 3.94, HBA 5, HBD 2, PSA 76.38, QED 0.34
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
InChIKey: VUALYNHSKFMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 60 mins by fluorimetric assay
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 2, PSA 72.08, QED 0.27
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 after 60 mins by fluorimetric assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 60 mins by fluorimetric assay
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(Nc3ccccc3)c2)n1)NO
InChIKey: JBDZGMLXHUPLPE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(Oc3ccccc3)c2)n1)NO
InChIKey: MSPZKZOVKAQMNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.43, ALogP 3.94, HBA 5, HBD 2, PSA 76.38, QED 0.34
Compound (SMILES): COc1cccc(Cn2ccc(CCCCC(=O)NO)n2)c1
InChIKey: AXKQCNYGLRJNGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.36, ALogP 2.16, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(Br)c2)n1)NO
InChIKey: ZSZAZAHKOPGBGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.23, ALogP 2.91, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(F)c(Cl)c2)n1)NO
InChIKey: WVZVKCGDWSPPBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.77, ALogP 2.94, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc3c(c2)OCO3)n1)NO
InChIKey: XRCWLAUUXWIBMM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.35, ALogP 1.88, HBA 6, HBD 2, PSA 85.61, QED 0.46
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc3ccccc3c2)n1)NO
InChIKey: VRSKSLZJIOGLJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.4, ALogP 3.3, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(F)cc2F)n1)NO
InChIKey: WMBYXCDLVOAGIQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.32, ALogP 2.43, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): Cc1cn(Cc2ccccc2)nc1CCCCC(=O)NO
InChIKey: GHNVQGFXEMUGAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.36, ALogP 2.46, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccc2)nc1-c1ccccc1)NO
InChIKey: SPFXHKSDULZPCX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: XZWAAXWWLFEYKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.46, ALogP 4.21, HBA 4, HBD 2, PSA 67.15, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: VZNPLNCBLLLCFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 377.49, ALogP 4.6, HBA 4, HBD 2, PSA 67.15, QED 0.31
Compound (SMILES): O=C(CCCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: SUMJQFHPYSEIOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.52, ALogP 4.99, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): O=C(CCCCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: ZWBZQMPLMRWAEZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.54, ALogP 5.38, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): O=C(CCNC(=O)c1ccn(Cc2ccccc2)n1)NO
InChIKey: XHCLNUDAHDGFPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 288.31, ALogP 0.56, HBA 5, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1cc(F)c(O)c(F)c1
InChIKey: USZFBHLYXCBKCZ-XCVCLJGOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 307.68, ALogP 3.82, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-NTUHNPAUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)ccc1OCCN1CCOCC1
InChIKey: BTEDAZJXTAYRFO-LDADJPATSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 414.89, ALogP 3.55, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-GZTJUZNOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1
InChIKey: OYBAVSWCSXNSMA-MDWZMJQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.7, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-CPNJWEJPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: GYNWKLJLJTXFRV-OVCLIPMQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: NSOJAGPQKNAZHZ-LZYBPNLTSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.15, ALogP 6.08, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIKey: OPXMZBNECOFPFD-NYYWCZLTSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 425.08, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(C)c1O
InChIKey: JOXYEVJUFWSVQH-VGOFMYFVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.76, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1c(Br)cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1Br
InChIKey: QXUKUHGSCMVFMH-NYYWCZLTSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.52, ALogP 5.37, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1c(C)cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1C
InChIKey: RYYXKKUEHAHRKG-OVCLIPMQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.78, ALogP 4.46, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(O)c(Br)c1
InChIKey: ZJDWRSISRACTCK-VZUCSPMQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 G2019S mutant (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.6, ALogP 4.3, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2cc(O)ccc2s1
InChIKey: BOSSBLQXHFNQIF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.31, ALogP 3.54, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2cc(O)ccc2o1
InChIKey: ZEMYKTSDVYCVHN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2cc(O)ccc2[nH]1
InChIKey: DMVGFIMILGTPFV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 253.26, ALogP 2.81, HBA 3, HBD 3, PSA 73.32, QED 0.61
Compound (SMILES): Cn1c(C(=O)c2cccc(O)c2)cc2cc(O)ccc21
InChIKey: UPQYLOOUUTWYND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 267.28, ALogP 2.82, HBA 4, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc2cc(O)ccc2s1
InChIKey: XRLNWNALNXYYBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 270.31, ALogP 3.54, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc2cc(O)ccc2o1
InChIKey: QOXIXYNVZQZUEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2cc3cc(O)ccc3s2)cc1O
InChIKey: GQIHUCLIFWOITE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.34, ALogP 3.85, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1cc(C(=O)c2cc3cc(O)ccc3s2)ccc1O
InChIKey: WRKBHVDIKMUHFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.34, ALogP 3.85, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1cc2cc(O)ccc2s1)c1cc(O)ccc1F
InChIKey: QUAHGPDRFLAKAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.3, ALogP 3.68, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1cc2cc(O)ccc2s1
InChIKey: GGYHYBCBNXKDBY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.3, ALogP 3.68, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): N#Cc1cccc(C(=O)c2cc3cc(O)ccc3s2)c1
InChIKey: JJWSSJTXQDVFBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 279.32, ALogP 3.71, HBA 4, HBD 1, PSA 61.09, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(O)ccc2s1
InChIKey: QKNWFPRGYBXQMF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.31, ALogP 3.84, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2ccccc2s1
InChIKey: WLXWQXZWLQALIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 254.31, ALogP 3.84, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2s1
InChIKey: JUQUOEZMUSCAFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 192.24, ALogP 2.81, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc2sc(C(=O)N(C)OC)cc2c1
InChIKey: GQVSWGAIIWEDCW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.31, ALogP 2.54, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc2cc(O)ccc2c1
InChIKey: CPZBJZDKSIASGT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.28, ALogP 3.48, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1)NO
InChIKey: WGXIHKKEQXGZPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.52, ALogP 4.62, HBA 5, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1)NO
InChIKey: HIPHQMNXOQHTKH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.49, ALogP 4.23, HBA 5, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: LTGFNMJNFFCHHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.33, ALogP 3.55, HBA 4, HBD 4, PSA 89.79, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1
InChIKey: NZMWPDHOFLWFSH-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.54, ALogP 4.67, HBA 6, HBD 3, PSA 106.12, QED 0.18
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1
InChIKey: NZMWPDHOFLWFSH-KHPPLWFESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.54, ALogP 4.67, HBA 6, HBD 3, PSA 106.12, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: WSBZFFNSBMBYQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCc1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
InChIKey: XWYAQRNOHRWIKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 401.47, ALogP 5.03, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)C)c2)n3C)ccn1
InChIKey: CGKCRNMLFZNYKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 415.5, ALogP 5.59, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(OC(F)(F)F)c2)n3C)ccn1
InChIKey: HGJCYDGGRLXLFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.41, ALogP 5.36, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1
InChIKey: CUPDAZFMKZKJEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.41, ALogP 5.48, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(C)(C)C)cc2)n3C)ccn1
InChIKey: XHDADNXUBWKZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCc1ccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)cc1
InChIKey: ZVLQDFZYWZFDCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.47, ALogP 5.03, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(C)C)cc2)n3C)ccn1
InChIKey: WLEYVDRNBJKUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.5, ALogP 5.59, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3C)ccn1
InChIKey: ZDPAPCJVVMWLKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.41, ALogP 5.36, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(F)(F)F)cc2)n3C)ccn1
InChIKey: JSAGFLYKPJTEDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.41, ALogP 5.48, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cc(C(F)(F)F)ccc2F)n3C)ccn1
InChIKey: ZWEATXDGZUTATR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.4, ALogP 5.62, HBA 6, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(NC(=O)C4CCNCC4)c3)ccc21
InChIKey: NUDNMPOWFBWWRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.63, ALogP 5.74, HBA 7, HBD 3, PSA 93.1, QED 0.31
Compound (SMILES): CN1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1
InChIKey: UFZLFECVKGGBOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.66, ALogP 6.08, HBA 7, HBD 2, PSA 84.31, QED 0.33
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1
InChIKey: XTXLNRXRPGKTRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.71, ALogP 6.86, HBA 7, HBD 2, PSA 84.31, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: NLHOWBQQPCBEPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.59, ALogP 6.72, HBA 7, HBD 2, PSA 84.31, QED 0.24
Compound (SMILES): CC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: ZKNOTFQILSPCMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.61, ALogP 5.63, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: CXXTWUWDVIYTID-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 571.58, ALogP 5.24, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): COCCN(C1CCN(Cc2c(-c3ccccc3)[nH]c3c(C)cccc23)C1)S(C)(=O)=O
InChIKey: VEWYZZBAGCXJMJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using dodecyl coA as substrate by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.6, ALogP 3.63, HBA 4, HBD 1, PSA 65.64, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(-n2cccn2)cc1
InChIKey: IGJNWDSSVRBHHP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using dodecyl coA as substrate by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.5, ALogP 2.21, HBA 6, HBD 1, PSA 80.12, QED 0.69
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NC(N)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: QWPNEQOAVUPQBX-RZDIXWSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2long receptor expressed in HEK293Galpha15 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 2, PSA 85.39, QED 0.76
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: BRSSDADOMRUGSY-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2long receptor expressed in HEK293Galpha15 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 437.51, ALogP 2.72, HBA 5, HBD 2, PSA 85.39, QED 0.71
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(N)(=O)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: WZWOJHTTXVCIBY-RZDIXWSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2long receptor expressed in HEK293Galpha15 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.54, ALogP 2.44, HBA 5, HBD 2, PSA 102.46, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: XMIGWECSZMISCA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 379.87, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3c2CCCC3)C1=O
InChIKey: RSHNCVXKIMUWTH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.47, ALogP 5.28, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1C(c2ccccc2)=C(O)CC1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: JHOUUOCFBJPMGV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482, ALogP 4.96, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): O=C1C(C2CCCCC2)=C(O)CC1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: XHQGHWHPDAWUIA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.05, ALogP 5.38, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LDCSOJDRUSBUMJ-ULQDDVLXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 492.58, ALogP -2.38, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJEZTJJYGATLFV-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 552.68, ALogP -0.13, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: IDALWBKXMUBGNJ-XIRDDKMYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.58, ALogP -1.35, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: JUYLHAYQSTZAKY-HOTGVXAUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 462.56, ALogP -1.74, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: GQNHWXHRJPDUQJ-FHWLQOOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 536.7, ALogP -0.61, HBA 7, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: NPDTYQNDENQRGF-FHWLQOOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.64, ALogP -0.57, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: SFCAOLHBNCPJSP-NTZARQNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 564.69, ALogP 0.1, HBA 6, HBD 7, PSA 209.52, QED 0.1
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: MUOKBMBIEYGOKE-AABGKKOBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.66, ALogP -0.18, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1C(N)=O
InChIKey: PLNKBHNLTMCDRC-SFTDATJTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.63, ALogP 0.4, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DEMJPIQZGOCZFG-SDHOMARFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 591.72, ALogP 0.36, HBA 6, HBD 9, PSA 234.1, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IBEYXOKZTFTRIE-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 568.68, ALogP -0.42, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CC(C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: KSPYHIMGUDOZLM-IRXDYDNUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 490.61, ALogP -0.96, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: OMXQFUDBEGSIFP-SFTDATJTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 524.63, ALogP 0.4, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: VOZMQQXBEUJFJJ-SFTDATJTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 524.63, ALogP 0.4, HBA 6, HBD 8, PSA 218.31, QED 0.09