lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: APLQVCRIHFLBPX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.5, ALogP 2.49, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CJDHADWSDOFIRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 449.53, ALogP 2.16, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CN(CC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: ODWVTFODQGMPAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 1.66, HBA 6, HBD 0, PSA 117.9, QED 0.52
Compound (SMILES): CCCN(C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: JTYDGZSJXQUHMI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 433.49, ALogP 2.51, HBA 6, HBD 0, PSA 117.9, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: NPCCBYVLUVKMML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 1.73, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccs4)n3n2)c1
InChIKey: LTQSXCVWJSGOEL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.4, ALogP 5.02, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccn[nH]4)n3n2)c1
InChIKey: BRDOAWGYRPJGAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.34, ALogP 3.68, HBA 6, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: FNLMPHGDHHKTMV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4nccs4)n3n2)c1
InChIKey: ZWQGJRJPALBDEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cscn4)n3n2)c1
InChIKey: GBGIXYSLUFXYBV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): Brc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: YYZYZNAXTPJPBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.29, ALogP 4.16, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): Clc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: MHTAXFVHQJWURX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.84, ALogP 4.05, HBA 7, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): CC(C)(C)c1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: KGNXSPBPKNCZMW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.5, ALogP 4.7, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CC(Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O
InChIKey: FAMVTOHABPZSQS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.39, ALogP 1.82, HBA 7, HBD 1, PSA 86.17, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: WFIZKEJDQNESRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 525.49, ALogP 5.16, HBA 7, HBD 2, PSA 106.85, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
InChIKey: IFFBOVLYGJAFKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: VXJUKILRADOCFB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.45, ALogP 1.87, HBA 6, HBD 0, PSA 117.9, QED 0.48
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: KDDFEJCDBJIISO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.45, ALogP 1.87, HBA 6, HBD 0, PSA 117.9, QED 0.48
Compound (SMILES): CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: MGMOKADAOMMPSF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 495.56, ALogP 3.3, HBA 6, HBD 0, PSA 117.9, QED 0.33
Compound (SMILES): CN(CC(=O)N1CCC(c2ccccc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: GNELAXFCZXMPKM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 459.52, ALogP 2.48, HBA 6, HBD 0, PSA 117.9, QED 0.48
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CWYMKPNMZHQHRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 460.51, ALogP 1.42, HBA 7, HBD 0, PSA 121.14, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CN(C)C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: WNOOXDIYDVBYCX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 474.54, ALogP 1.73, HBA 7, HBD 0, PSA 121.14, QED 0.46
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccc2F)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: RLWMYROVZRJRSB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 478.5, ALogP 1.56, HBA 7, HBD 0, PSA 121.14, QED 0.46
Compound (SMILES): CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: OSXBLIHEBQJFEX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 478.5, ALogP 1.56, HBA 7, HBD 0, PSA 121.14, QED 0.46
Compound (SMILES): CN(CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CCKQJKQDDPDLSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 528.51, ALogP 2.44, HBA 7, HBD 0, PSA 121.14, QED 0.42
Compound (SMILES): CN(CC(=O)N1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: VHPXCRLXUJEOAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 383.43, ALogP 1.08, HBA 6, HBD 0, PSA 117.9, QED 0.55
Compound (SMILES): CC1CCN(C(=O)CN(C)C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: FZGJMOCBKUTRKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.45, ALogP 1.33, HBA 6, HBD 0, PSA 117.9, QED 0.55
Compound (SMILES): CN(CC(=O)N1CCc2ccccc21)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: BNQGYARQPZBGIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.66, HBA 6, HBD 0, PSA 117.9, QED 0.54
Compound (SMILES): CN(CC(=O)N1Cc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: RFEGOUYSUBHQCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.61, HBA 6, HBD 0, PSA 117.9, QED 0.54
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: VTKXKEJTLSWXOV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.05, HBA 6, HBD 0, PSA 117.9, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1[N+](=O)[O-]
InChIKey: DFDBLAXQVMRAIU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 489.59, ALogP 2.94, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1[N+](=O)[O-]
InChIKey: NFXMLPDAEYUEIX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 471.54, ALogP 2.44, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: ZRCCDABIDPLCKN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.6, ALogP 4.08, HBA 6, HBD 0, PSA 117.9, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: HSFHFZDWEATHFI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 459.52, ALogP 2.51, HBA 6, HBD 0, PSA 117.9, QED 0.48
Compound (SMILES): CN(Cc1ccccc1F)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: CDGADNDGOCUBCM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 477.51, ALogP 2.65, HBA 6, HBD 0, PSA 117.9, QED 0.47
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: TVMFBXODPCCULN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 477.51, ALogP 2.65, HBA 6, HBD 0, PSA 117.9, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: ZNGJJYRMAIFAFC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 535.62, ALogP 4.08, HBA 6, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCC(c4ccccc4)CC3)CC2)cc1[N+](=O)[O-]
InChIKey: GTTDTSSKKJOSHG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 499.59, ALogP 3.26, HBA 6, HBD 0, PSA 117.9, QED 0.46
Compound (SMILES): CC(C)N(C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1)C(C)C
InChIKey: GWEOERHVBOXBKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 439.53, ALogP 2.5, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1[N+](=O)[O-]
InChIKey: VKVVGVFMPLDLGI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 500.58, ALogP 2.2, HBA 7, HBD 0, PSA 121.14, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)CC3)CC2)cc1
InChIKey: ZHSRYXTZZDBBIQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 514.6, ALogP 2.51, HBA 7, HBD 0, PSA 121.14, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1[N+](=O)[O-]
InChIKey: NDUVVIZOULQYQU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 518.57, ALogP 2.34, HBA 7, HBD 0, PSA 121.14, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1[N+](=O)[O-]
InChIKey: AZYJPVJOKXRDTR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 518.57, ALogP 2.34, HBA 7, HBD 0, PSA 121.14, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIKey: XJOUTYOWPDOKHS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.49, ALogP 1.86, HBA 6, HBD 0, PSA 117.9, QED 0.54
Compound (SMILES): CC1CCN(C(=O)C2CCN(C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)CC1
InChIKey: KJBUTDAKSJZRTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.52, ALogP 2.11, HBA 6, HBD 0, PSA 117.9, QED 0.53
Compound (SMILES): CN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)CC1
InChIKey: FSAIGHFDHLTPGM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 438.51, ALogP 0.62, HBA 7, HBD 0, PSA 121.14, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1[N+](=O)[O-]
InChIKey: IHQSWQPPKCOWDZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 457.51, ALogP 2.44, HBA 6, HBD 0, PSA 117.9, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1[N+](=O)[O-]
InChIKey: CMXREZVSYXCBHV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 457.51, ALogP 2.39, HBA 6, HBD 0, PSA 117.9, QED 0.51
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: JBOGJVBMORPZQU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of TRbeta-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 471.54, ALogP 2.83, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
InChIKey: VUIBAIFBPOWDMI-GIDUJCDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.61, ALogP 5.4, HBA 6, HBD 2, PSA 105.23, QED 0.25
Compound (SMILES): N#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
InChIKey: WSFYAPBIRUWNDB-LHHJGKSTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 514.59, ALogP 4.96, HBA 7, HBD 2, PSA 129.02, QED 0.25
Compound (SMILES): COc1ccc(C(=O)CCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
InChIKey: QGIYLBVQZALCCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 5.02, HBA 7, HBD 2, PSA 114.46, QED 0.28
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.94, ALogP 4.09, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(N)CC3)nc21
InChIKey: HZNHFNRGJQRTTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.96, ALogP 4.06, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: VBYLRWCIAPQRFW-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.45
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12
InChIKey: ZMQSLMZOWVGBSM-GXTWGEPZSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 403.58, ALogP 4.34, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-IYVRIMFBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-YLCJPNJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21
InChIKey: DEIUHXGBXURZNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.54, ALogP 4.06, HBA 7, HBD 2, PSA 100.96, QED 0.39
Compound (SMILES): CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1
InChIKey: WLXLHHAZRRMMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.52, ALogP 3.67, HBA 7, HBD 2, PSA 100.96, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIKey: QDEXGWDKHGXMCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.56, ALogP 3.95, HBA 8, HBD 2, PSA 124.75, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIKey: NHFGAFCRDIOQKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.58, ALogP 3.83, HBA 8, HBD 2, PSA 110.19, QED 0.36
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
InChIKey: CMIKJDRGVKWQER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 501.54, ALogP 3.03, HBA 8, HBD 3, PSA 121.19, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
InChIKey: BSZVMKVCBNUVGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.56, ALogP 3.54, HBA 8, HBD 2, PSA 131.86, QED 0.36
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: FKSQALHWIWYQJQ-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: IJWWOTCVYMBYJL-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 402.47, ALogP 3.44, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIKey: LGPZTQXZPZVKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Abl T315I mutant in mouse BaF3 cells
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)OCC=C3
InChIKey: SGCHHBNZVHGDCN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)C=CCO3
InChIKey: MLKMZXXASLGEPG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
InChIKey: JLXMVSQXHQXVQK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: JFYUPKXGFNQNTK-KPKJPENVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) by FRET method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 2.6, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIKey: OVNNLIKSDUSVRR-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MAFTZLXVWCETJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3
InChIKey: PHJHYXAJAMTIKE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1
InChIKey: OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Irreversible inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIKey: ATKOHELMYPRRBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.5, ALogP 2.85, HBA 8, HBD 4, PSA 138.18, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: RGIPZCBZGRZGDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.55, ALogP 3.08, HBA 7, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIKey: SRGSOSLNVCMQMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.48, ALogP 2.39, HBA 7, HBD 4, PSA 128.95, QED 0.36
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: XCYCRDIMKXBEOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.55, ALogP 2.05, HBA 8, HBD 3, PSA 142.86, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1
InChIKey: YVQSMIMOPKDASQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.56, ALogP 2.74, HBA 7, HBD 3, PSA 111.96, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12
InChIKey: MTALYIZKNIEGKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.51, ALogP 3.57, HBA 6, HBD 3, PSA 100.52, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12
InChIKey: NEVNJCLJFXHCCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.42, ALogP 2.69, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): CN1CCC(c2nn(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)c3ccccc23)CC1
InChIKey: IEQUBFCUKWRWSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.54, ALogP 2.61, HBA 7, HBD 3, PSA 111.96, QED 0.43
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
InChIKey: FXCKSJPZDBQRLO-KPKJPENVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) by FRET method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 2.38, HBA 6, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): Nc1nccc(-n2ccc3ccccc32)n1
InChIKey: QNZSVEIPQWPBJO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Z-lyte FRET Assay: The inventors undertook a screen of the NCI Diversity set using a Z-lyte FRET assay (Kang et al. (2009); Wu et al. (2010)) to measure kinase inhibition.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIKey: IMCUOTHFJIPMIY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
InChIKey: SGAMSSKRAFOAJK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 3.18, HBA 6, HBD 4, PSA 101.08, QED 0.33
Compound (SMILES): CCOCCOc1ccc(OCC(O)CNCCNC(=O)Nc2ccc(O)cc2)cc1
InChIKey: LZAHCRHPGUIOBW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 1.96, HBA 7, HBD 5, PSA 121.31, QED 0.23
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
InChIKey: QBHWFJABBIHHGB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 527.59, ALogP 3.32, HBA 7, HBD 5, PSA 121.31, QED 0.14
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1
InChIKey: AEISDSYQXOEKFX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCC2CC2)cc1)Nc1ccc(O)cc1.O=CO
InChIKey: VKWFJDUMSGXDRP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 2.35, HBA 7, HBD 5, PSA 121.31, QED 0.2
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O
InChIKey: XQLXHIGCGPBKTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) after 1 hr
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: DNINGYYWXPRQDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) after 1 hr
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SYXAZEFBEOQPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) after 1 hr
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.41, ALogP 4.71, HBA 7, HBD 2, PSA 114.79, QED 0.33
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to monoubiquitinated PCNA derived from human GM04312 cells assessed as inhibition of interaction with His8-tagged DNA polymerase eta (551 to 713 residues) after 3 hrs by pull down assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: CYLDJPVEBVIXNB-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CSNK1A1 by DiscoverX assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.56, ALogP 2.4, HBA 7, HBD 2, PSA 108.79, QED 0.65
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of N-terminal FLAG-tagged ERK1 (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-POCCSRHKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69