lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CC2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: GGTPKCUHOKYRFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 475.63, ALogP 5.79, HBA 5, HBD 0, PSA 51.91, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: LLRQWHTWQOOTRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 446.59, ALogP 4.65, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): COc1cccc(CN2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: FOOMLDMUSXDTOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 476.62, ALogP 4.66, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CN(CCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: WLMCUWNVWHWZRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.43, ALogP 4.46, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): COc1cccc(CN(C)CCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: GSAZAEPRQPHTHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.45, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.34
Compound (SMILES): O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: UOZWFKWFCFYMHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.52, ALogP 5.28, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COc1cccc(CC2CCN(CCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: AKCDRGUDWHAJSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.54, ALogP 5.29, HBA 5, HBD 0, PSA 51.91, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: NHTLSLIZIOTGBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.51, ALogP 4.14, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): COc1cccc(CN2CCN(CCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: XMXDGPFCJLHNBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.53, ALogP 4.15, HBA 6, HBD 0, PSA 55.15, QED 0.32
Compound (SMILES): CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: VWMVVTZSFRCBOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 373.45, ALogP 4.85, HBA 4, HBD 0, PSA 42.68, QED 0.26
Compound (SMILES): COc1cccc(CN(C)CCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: AODGUHXAKIDWEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.48, ALogP 4.86, HBA 5, HBD 0, PSA 51.91, QED 0.24
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: JCHKASOGFPNEMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 427.54, ALogP 5.67, HBA 4, HBD 0, PSA 42.68, QED 0.22
Compound (SMILES): COc1cccc(CC2CCN(CCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: WOLZDYVNVPOLIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.57, ALogP 5.68, HBA 5, HBD 0, PSA 51.91, QED 0.19
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: YMUQNRICCRNBQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.53, ALogP 4.53, HBA 5, HBD 0, PSA 45.92, QED 0.25
Compound (SMILES): COc1cccc(CN2CCN(CCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: KQHKJVQLBKLYNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.56, ALogP 4.54, HBA 6, HBD 0, PSA 55.15, QED 0.22
Compound (SMILES): CN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: MCFWJVVIIHDYGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.48, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.24
Compound (SMILES): COc1cccc(CN(C)CCCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: XLWGGHNMHFSNAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 417.51, ALogP 5.25, HBA 5, HBD 0, PSA 51.91, QED 0.21
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: KNRZCCYRCNQTBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 441.57, ALogP 6.06, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): COc1cccc(CC2CCN(CCCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: PTBWWTXVGBBFIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.6, ALogP 6.07, HBA 5, HBD 0, PSA 51.91, QED 0.17
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: TXSRJQSUOUJAIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.56, ALogP 4.92, HBA 5, HBD 0, PSA 45.92, QED 0.22
Compound (SMILES): COc1cccc(CN2CCN(CCCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: INQSWFRTCVMRBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.59, ALogP 4.93, HBA 6, HBD 0, PSA 55.15, QED 0.2
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Br)ccc3O)cc2[nH]1
InChIKey: ZVAZYZFTSFSLNW-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.16, ALogP 3.07, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3ccccc3O)cc2[nH]1
InChIKey: JIMGYIJFTOUQFO-OVCLIPMQSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.31, HBA 3, HBD 3, PSA 81.24, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: YKCMOTYUIDEACC-CAOOACKPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 17110 nM (pChEMBL 4.769999980926514)
Descriptors: MW 346.18, ALogP 3.38, HBA 3, HBD 2, PSA 70.24, QED 0.71
Compound (SMILES): COc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: LXIXHLHUCMOAGM-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.18, ALogP 3.08, HBA 4, HBD 3, PSA 90.47, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Cl)ccc3O)cc2[nH]1
InChIKey: HKCMXIASARTLQF-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.71, ALogP 2.97, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): COc1cc(Cl)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: ZCPNPEDSXUPRAT-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 317.73, ALogP 2.97, HBA 4, HBD 3, PSA 90.47, QED 0.65
Compound (SMILES): COc1cc(I)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: HJGVEXPYSMBSOJ-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.18, ALogP 2.93, HBA 4, HBD 3, PSA 90.47, QED 0.46
Compound (SMILES): CCOc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IWFRXGXODAQTRT-QGMBQPNBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 376.21, ALogP 3.47, HBA 4, HBD 3, PSA 90.47, QED 0.61
Compound (SMILES): CCOc1cc(Cl)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: OKSAVGBTXALUEE-QGMBQPNBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 51250 nM (pChEMBL 4.289999961853027)
Descriptors: MW 331.76, ALogP 3.36, HBA 4, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2[nH]1
InChIKey: YMLXBLPLTAZQBK-UBKPWBPPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 48960 nM (pChEMBL 4.309999942779541)
Descriptors: MW 411.05, ALogP 3.84, HBA 3, HBD 3, PSA 81.24, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3c(O)cccc3Br)cc2[nH]1
InChIKey: LSPGVPJYVLVLRJ-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 24490 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.16, ALogP 3.07, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): COc1ccc(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: LUTIFBBSUONQTK-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 362.18, ALogP 3.08, HBA 4, HBD 3, PSA 90.47, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3c(O)c(Br)cc(Br)c3Br)cc2[nH]1
InChIKey: AJGFBSNJLSZAOI-BLLMUTORSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 489.95, ALogP 4.6, HBA 3, HBD 3, PSA 81.24, QED 0.36
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IFGPRLKBEQJZAK-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.08, ALogP 3.85, HBA 4, HBD 3, PSA 90.47, QED 0.54
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.11, ALogP 4.24, HBA 4, HBD 3, PSA 90.47, QED 0.51
Compound (SMILES): CCOc1cc(Cl)c(Cl)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: UOUNOYWIBROXIZ-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.2, ALogP 4.02, HBA 4, HBD 3, PSA 90.47, QED 0.61
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O
InChIKey: ODPRKOBQVGOMRM-DNTJNYDQSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.09, ALogP 5.16, HBA 3, HBD 2, PSA 57.61, QED 0.57
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O
InChIKey: RJDLPECNZOYIMY-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.08, ALogP 4.55, HBA 4, HBD 2, PSA 70.5, QED 0.61
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3scnc3c2)c1O
InChIKey: SUIAYMHGFNFRAT-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.13, ALogP 5.29, HBA 5, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O
InChIKey: RMAPFHNEULNCEO-ZVBGSRNCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.12, ALogP 5.55, HBA 3, HBD 2, PSA 57.61, QED 0.53
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O
InChIKey: PVADOWMXYJMOMA-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 439.11, ALogP 4.94, HBA 4, HBD 2, PSA 70.5, QED 0.57
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3scnc3c2)c1O
InChIKey: BZOMOAATOQLIJB-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.16, ALogP 5.68, HBA 5, HBD 1, PSA 54.71, QED 0.51
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 by Michaelis-Menten equation
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 381.47, ALogP 4.29, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 60 mins by fluorimetric assay
Measurement: IC50 = 2984 nM (pChEMBL 5.53000020980835)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 60 mins by fluorimetric assay
Measurement: IC50 = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(C(F)(F)F)cc2)n1)NO
InChIKey: DRPWGIFMCQXPNS-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.33, ALogP 2.29, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Oc3ccccc3)cc2)n1)NO
InChIKey: TXZWBLJNJVYIGX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 60 mins by fluorimetric assay
Measurement: IC50 = 4918 nM (pChEMBL 5.309999942779541)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 60 mins by fluorimetric assay
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 60 mins by fluorimetric assay
Measurement: IC50 = 5238 nM (pChEMBL 5.28000020980835)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): COc1cccc(Cn2ccc(CCCCC(=O)NO)n2)c1
InChIKey: AXKQCNYGLRJNGN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 after 60 mins by fluorimetric assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.54, ALogP 5.38, HBA 4, HBD 2, PSA 67.15, QED 0.24
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 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.28, ALogP 3.48, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1
InChIKey: NZMWPDHOFLWFSH-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using (S)-[5-Acetylamino-1-(2-oxo-4-trifluorometyl-2Hchromen-7-ylcarbamoyl)pentl]carbami acid tert-Butyl Ester as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using (S)-[5-Acetylamino-1-(2-oxo-4-trifluorometyl-2Hchromen-7-ylcarbamoyl)pentl]carbami acid tert-Butyl Ester as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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 V600E mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 V600E mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 (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(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 V600E mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 V600E mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 (unknown origin)-mediated ERK phosphorylation by cell-based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 V600E mutant (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R kinase (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): 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-raclopride from human D3 receptor expressed in CHO-K1 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-raclopride from human D3 receptor expressed in CHO-K1 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-raclopride from human D3 receptor expressed in CHO-K1 cells after 120 mins by scintillation counting analysis
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 459.54, ALogP 2.44, HBA 5, HBD 2, PSA 102.46, QED 0.68
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: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.56, ALogP -1.74, 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](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FKBYEOEOSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCCN=[N+]=[N-])c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YUKLIOPWFOODOO-KCIBBDPESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 760.77, ALogP 2.68, HBA 16, HBD 6, PSA 307.74, QED 0.01
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@@H]76)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MUXUIVVLQXFMRX-CXJTVLAKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 861.94, ALogP 1.93, HBA 17, HBD 8, PSA 300.11, QED 0.02
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXTWNGBPJFUVIK-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 635.64, ALogP 1, HBA 14, HBD 7, PSA 252.91, QED 0.07
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: QZNKJGZQSWELEQ-NAYSPJEYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) assessed as adhesion to [3H]thymidine-labelled human HL60 cells by static assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 898.91, ALogP 1.74, HBA 18, HBD 5, PSA 269.57, QED 0.08
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78