lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: ZWZORHUVFXTHOK-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.36, ALogP 4.36, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccncc4)n3n2)c1
InChIKey: HYHMMLICYDEWBR-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 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.36, ALogP 4.36, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccc4Cl)n3n2)c1
InChIKey: SXBUFAPTAXTMJR-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 = 3305 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.82, ALogP 5.61, HBA 5, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: CVLRVEIOISXDBB-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.82, ALogP 5.61, HBA 5, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccc(N5CCNCC5)c4)n3n2)c1
InChIKey: PKGPUOBBFPSVPX-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 456.5, ALogP 4.37, HBA 7, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): Fc1ccc(-c2nnc3ccc(Sc4cccc(C(F)(F)F)c4)nn23)cc1
InChIKey: VMNPTFKIDFNTRA-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 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.37, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(C4CC4)n3n2)c1
InChIKey: XUMVCIKZIMKODA-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 = 994 nM (pChEMBL 6)
Descriptors: MW 336.34, ALogP 4.17, HBA 5, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(C4CCCC4)n3n2)c1
InChIKey: AXBDDPJNLFYNPO-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 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.4, ALogP 4.95, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(C4CCOCC4)n3n2)c1
InChIKey: ZURKMCPPZUDBAQ-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 = 5329 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.4, ALogP 4.19, HBA 6, HBD 0, PSA 52.31, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(C4CCNCC4)n3n2)c1
InChIKey: JJHAVMYBQXCLQZ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.41, ALogP 3.76, HBA 6, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(Cc4cccs4)n3n2)c1
InChIKey: NKKNGGZQOBZRSX-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.43, ALogP 4.95, HBA 6, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: IBFYCIOONMXXLC-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 = 5897 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.38, ALogP 4.96, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): FC(F)(F)c1ccccc1Sc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: BQLYWYVTPYJIQU-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 = 3168 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 4.96, HBA 5, HBD 0, PSA 43.08, QED 0.51
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.84, ALogP 4.05, HBA 7, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): Fc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: YATJCPHZSDATHI-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.38, ALogP 3.54, HBA 7, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: WRMFMBMKRDSPRL-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.42, ALogP 3.41, HBA 8, HBD 0, PSA 65.2, QED 0.57
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.5, ALogP 4.7, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)Oc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: OJGVJKYLJQAYDC-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.39, ALogP 4.3, HBA 8, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): c1cnc(Sc2ccc3nnc(-c4cncs4)n3n2)nc1
InChIKey: FGWYGOBICNDUEI-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 313.37, ALogP 2.19, HBA 9, HBD 0, PSA 81.75, QED 0.54
Compound (SMILES): FC(F)(F)c1ccnc(Sc2ccc3nnc(-c4cncs4)n3n2)n1
InChIKey: NPUIWLGTCQPELK-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.37, ALogP 3.21, HBA 9, HBD 0, PSA 81.75, QED 0.5
Compound (SMILES): c1ccc(Sc2ccc3nnc(-c4cncs4)n3n2)cc1
InChIKey: AHJLBCRMKRMIQJ-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.4, ALogP 3.4, HBA 7, HBD 0, PSA 55.97, QED 0.58
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 305.39, ALogP 1.82, HBA 7, HBD 1, PSA 86.17, QED 0.74
Compound (SMILES): COC(=O)[C@H](C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIKey: RCGGIPXUVITGDY-QMMMGPOBSA-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 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): COC(=O)[C@@H](C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIKey: RCGGIPXUVITGDY-MRVPVSSYSA-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 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)OC
InChIKey: ZVITWGLJIYTDLH-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.43, ALogP 2.9, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CC(C)C(Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O
InChIKey: GMEXAVPUBJEDJB-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 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.44, ALogP 2.45, HBA 7, HBD 1, PSA 86.17, QED 0.72
Compound (SMILES): CC(C)(Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O
InChIKey: QWWRBWWTXPJHAX-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.42, ALogP 2.21, HBA 7, HBD 1, PSA 86.17, QED 0.75
Compound (SMILES): CC(Sc1ccc2nnc(-c3cccs3)n2n1)c1nnco1
InChIKey: KOIOKDSMXQFEKV-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.4, ALogP 3.09, HBA 9, HBD 0, PSA 82, QED 0.53
Compound (SMILES): CC(Sc1ccc2nnc(-c3cccc(Cl)c3)n2n1)c1ccn[nH]1
InChIKey: BYVKSUZLHSOAJT-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 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 356.84, ALogP 4.02, HBA 6, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): Cc1cc2nnc(-c3cccs3)n2nc1Sc1cccc(C(F)(F)F)c1
InChIKey: ARBUUXMODJUTNK-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.43, ALogP 5.33, HBA 6, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): Cc1cc(Sc2cccc(C(F)(F)F)c2)nn2c(-c3cccs3)nnc12
InChIKey: ZSQCSGRQEDNJBG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 5.33, HBA 6, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): CCOC(=O)C(C)Sc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: WBWXUKLVOBDGTB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.5, ALogP 4.5, HBA 7, HBD 0, PSA 69.38, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(Sc2cccc(C(F)(F)F)c2)nn2c(-c3cccs3)nnc12
InChIKey: SQQJKTJUVALMJK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.47, ALogP 5.2, HBA 8, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: SGNUPANETASGGV-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 356.31, ALogP 4.6, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: KARIWVKSCFIJOH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.32, ALogP 4.55, HBA 5, HBD 1, PSA 55.11, QED 0.59
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 1000 uM of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
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 60 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1cccc(F)c1
InChIKey: YFIFSHPCXQZADK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 431.43, ALogP 4.26, HBA 6, HBD 2, PSA 97.62, 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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-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): Cc1cn([C@H]2C[C@H](n3cc(CNCc4cc5ccccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JOSSCDJCIZQCPA-DFQSSKMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 27060 nM (pChEMBL 4.570000171661377)
Descriptors: MW 480.48, ALogP 0.35, HBA 11, HBD 3, PSA 157.27, QED 0.32
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNCc4cc5cc(Br)ccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: OTPOUSYWPZVGEH-DFQSSKMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 28910 nM (pChEMBL 4.539999961853027)
Descriptors: MW 559.38, ALogP 1.12, HBA 11, HBD 3, PSA 157.27, QED 0.28
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1
InChIKey: NDRMPHDEJBISCP-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.32, ALogP 4.04, HBA 5, HBD 0, PSA 60.15, QED 0.51
Compound (SMILES): N#CC(c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1
InChIKey: UKIIXTLIQOAEQS-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.35, ALogP 4.47, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): [O-][S+](c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1
InChIKey: GACQXXZUUHIIBW-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 388.37, ALogP 3.98, HBA 5, HBD 0, PSA 66.14, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1
InChIKey: QASNCQAPJDMCGS-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 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.37, ALogP 3.64, HBA 6, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
InChIKey: VUIBAIFBPOWDMI-GIDUJCDVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin)
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)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)nc2nc(N)sc12
InChIKey: IODWPMZCKDAIJU-CMPLNLGQSA-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.01, ALogP 4.39, HBA 9, HBD 3, PSA 109.84, QED 0.35
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)nc2[nH]c(=O)sc12
InChIKey: UDGYWARCEKJDIJ-CMPLNLGQSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 439.99, ALogP 4.1, HBA 8, HBD 3, PSA 103.79, QED 0.36
Compound (SMILES): CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cnccc2Cl)nc2[nH]c(=O)sc12
InChIKey: WKNNSCHBIPUNFV-VHSXEESVSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.97, ALogP 3.85, HBA 8, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCCc2ccccc2)nc2nc(N)sc12
InChIKey: BKQNUKCQBYWSPK-CQSZACIVSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.58, ALogP 3.82, HBA 8, HBD 3, PSA 96.95, QED 0.37
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCCCc2ccccc2)nc2nc(N)sc12
InChIKey: XHLNLGDWWRFFBW-OAHLLOKOSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.6, ALogP 4.21, HBA 8, HBD 3, PSA 96.95, QED 0.26
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S(=O)(=O)Cc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: SAJPPXKBUXNTKQ-CYBMUJFWSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.53, ALogP 2.17, HBA 8, HBD 3, PSA 125.04, QED 0.48
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc([S+]([O-])Cc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: QORPNJQYKGLIAV-YAIASZBKSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.53, ALogP 2.51, HBA 7, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(OCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: KJEUTTLHSRWQMD-CYBMUJFWSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.47, ALogP 2.78, HBA 7, HBD 3, PSA 100.13, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNCC(=O)N(Cc4ccccc4)Cc4cc5ccccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WSKFRVYVNWWKSB-BOSLPAGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 35060 nM (pChEMBL 4.460000038146973)
Descriptors: MW 627.66, ALogP 1.38, HBA 12, HBD 3, PSA 177.58, QED 0.18
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNCC(=O)N(Cc4ccccc4)Cc4cc5cc(Br)ccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VPDUBWDFZONVMY-BOSLPAGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 32040 nM (pChEMBL 4.489999771118164)
Descriptors: MW 706.55, ALogP 2.15, HBA 12, HBD 3, PSA 177.58, QED 0.17
Compound (SMILES): COc1cccc2cc(CN(Cc3ccccc3)C(=O)CNCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc12
InChIKey: BYLDWKMUOXUBJI-BOSLPAGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 657.68, ALogP 1.39, HBA 13, HBD 3, PSA 186.81, QED 0.16
Compound (SMILES): CCOc1cccc2cc(CN(Cc3ccccc3)C(=O)CNCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc12
InChIKey: DUYWRFOCESYIQD-CVXIRMMQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 27290 nM (pChEMBL 4.559999942779541)
Descriptors: MW 671.71, ALogP 1.78, HBA 13, HBD 3, PSA 186.81, QED 0.15
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNCC(=O)N(Cc4ccccc4)Cc4cc5cc(Cl)ccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ASQJSJPJQAVXDF-BOSLPAGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 29550 nM (pChEMBL 4.53000020980835)
Descriptors: MW 662.1, ALogP 2.04, HBA 12, HBD 3, PSA 177.58, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(OCc2ccccc2)[C@@H](CO)OC1=O
InChIKey: AKJPJHLDVPBDRH-RUZDIDTESA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.64, ALogP 6.43, HBA 5, HBD 1, PSA 72.83, QED 0.15
Compound (SMILES): COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12
InChIKey: QYYTVPCDMRVGDU-CYBMUJFWSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.01, ALogP 4.61, HBA 9, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: WFPLQCUVOVCACX-CYBMUJFWSA-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 417.56, ALogP 3.96, HBA 9, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): CC(C)C[C@@H](Nc1nc(SCc2ccccc2)nc2nc(N)sc12)C(N)=O
InChIKey: LDCQPUNXPHAWDJ-GFCCVEGCSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.55, ALogP 3.27, HBA 8, HBD 3, PSA 119.81, QED 0.39
Compound (SMILES): CC(C)C[C@@H](Nc1nc(SCc2ccccc2)nc2nc(N)sc12)C(=O)O
InChIKey: JGZWLGNFSYAFSU-GFCCVEGCSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.53, ALogP 3.87, HBA 8, HBD 3, PSA 114.02, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
InChIKey: DPHCMAJDWUKUPJ-LLVKDONJSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 426.51, ALogP 3.77, HBA 7, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccn2)nc2nc(N)sc12
InChIKey: TXIZIPIJZWQRPG-GFCCVEGCSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12
InChIKey: OZOOZAKVEHZRJN-GFCCVEGCSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc2nc(N)sc12
InChIKey: CTLHMCWJWNUSJJ-GFCCVEGCSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12
InChIKey: ZMQSLMZOWVGBSM-GXTWGEPZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.58, ALogP 4.34, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2)nc2nc(N)sc12
InChIKey: ZMQSLMZOWVGBSM-TZMCWYRMSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.58, ALogP 4.34, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2[nH]c(=O)sc12
InChIKey: IAGWEZFSRRPOSS-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.56, ALogP 4.05, HBA 7, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2)nc2[nH]c(=O)sc12
InChIKey: IAGWEZFSRRPOSS-TZMCWYRMSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.56, ALogP 4.05, HBA 7, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2Br)nc2nc(N)sc12
InChIKey: DJEQQCDYNSCFMU-NWDGAFQWSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.47, ALogP 5.1, HBA 8, HBD 3, PSA 96.95, QED 0.3
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2Br)nc2nc(N)sc12
InChIKey: DJEQQCDYNSCFMU-VXGBXAGGSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 482.47, ALogP 5.1, HBA 8, HBD 3, PSA 96.95, QED 0.3
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2F)nc2nc(N)sc12
InChIKey: PQYZCJMYDYNLKP-NWDGAFQWSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 421.57, ALogP 4.48, HBA 8, HBD 3, PSA 96.95, QED 0.36