lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: TYFCGDLZTMYTEJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 528.51, ALogP 2.49, HBA 7, HBD 1, PSA 129.93, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: QJAWIEJUDCAVKA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 383.43, ALogP 1.13, HBA 6, HBD 1, PSA 126.69, QED 0.58
Compound (SMILES): CC1CCN(C(=O)CCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: QCQMDIMTRIQLID-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.45, ALogP 1.38, HBA 6, HBD 1, PSA 126.69, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: SQIVVUWEGKZOCT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.71, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: GOXJNHZLWQKOJP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.66, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: NBQGWRXADUZSSE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: XMJOPOZJESZHAF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: LJSVXNSEPMAXDL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 463.56, ALogP 2.59, HBA 6, HBD 2, PSA 135.48, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: UESVPGZSDOBVGM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.5, ALogP 2.09, HBA 6, HBD 1, PSA 126.69, QED 0.39
Compound (SMILES): CN(C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KNMFJOVUYIDIOY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CCCN(C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FPEPJLVQURYETR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 447.51, ALogP 2.95, HBA 6, HBD 1, PSA 126.69, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: FPHOQYXEXAKCGG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 433.49, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.37
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: VNHOFPFOWRPCMP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.48, ALogP 2.31, HBA 6, HBD 1, PSA 126.69, QED 0.35
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: YEEOTJSGDVLPME-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.48, ALogP 2.31, HBA 6, HBD 1, PSA 126.69, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: CXWVIVHQMQUTPY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 509.58, ALogP 3.74, HBA 6, HBD 1, PSA 126.69, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: FWRYOCGLPQNGGO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 473.55, ALogP 2.91, HBA 6, HBD 1, PSA 126.69, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: IMVZEVWFOGONSN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 474.54, ALogP 1.86, HBA 7, HBD 1, PSA 129.93, QED 0.35
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCCNC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: XMABVZILFHIOGP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 488.57, ALogP 2.17, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: NEDOAHGXUNPGSH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 492.53, ALogP 2, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: QSXMYKDHINJQTG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 492.53, ALogP 2, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: DBROFABHJDYRER-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.54, ALogP 2.88, HBA 7, HBD 1, PSA 129.93, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: INCRHHCQVBHDDR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.45, ALogP 1.52, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): CC1CCN(C(=O)CCCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: JNQZBYPOJQLIEU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 411.48, ALogP 1.77, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: ZIJDCZUEDKMDSU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: OSBGWEUGEPMBFO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.05, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: APLQVCRIHFLBPX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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(-c4ccccc4)n3n2)c1
InChIKey: LLCGJLKPEHQSDW-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.38, ALogP 4.96, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIKey: RCGGIPXUVITGDY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.54
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 LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.4, ALogP 5.02, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3ncc(-c4cccs4)n3n2)c1
InChIKey: UFDDCZGSWBHPKB-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3cnc(-c4cccs4)n3n2)c1
InChIKey: YIESIEFBLJLBBK-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 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3ncc(-c4cccs4)n3c2)c1
InChIKey: UHCNWUZLSUYIHK-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 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 376.43, ALogP 6.23, HBA 4, HBD 0, PSA 17.3, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(Sc2cn3c(-c4cccs4)cnc3cn2)c1
InChIKey: ALDZLUIMSAHBFU-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 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): COC(=O)C(C)Sc1ccc2ncc(-c3cccs3)n2n1
InChIKey: YLJAVFRABAJJBD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 319.41, ALogP 3.11, HBA 7, HBD 0, PSA 56.49, QED 0.55
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 LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
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 LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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 LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 1727 nM (pChEMBL 5.760000228881836)
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 LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4sccc4Br)n3n2)c1
InChIKey: BDPNYZMXGYYYMP-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.3, ALogP 5.79, HBA 6, HBD 0, PSA 43.08, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: OJDUYQRMAQCOHH-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.36, ALogP 4.36, HBA 6, HBD 0, PSA 55.97, QED 0.53
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 22128 nM (pChEMBL 4.659999847412109)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 19542 nM (pChEMBL 4.710000038146973)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
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) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
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) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
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) transfected in HEK293 cells assessed decrease in S935 autophosphorylation
Measurement: IC50 = 3032 nM (pChEMBL 5.519999980926514)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 3117 nM (pChEMBL 5.510000228881836)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2068 nM (pChEMBL 5.679999828338623)
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 LRRK2 G2019S mutant (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): 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 LRRK2 G2019S mutant (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 LRRK2 G2019S mutant (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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
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 LRRK2 G2019S mutant (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 60 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.49, ALogP 5.16, HBA 7, HBD 2, PSA 106.85, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1
InChIKey: DBUIDELURWLCSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.9, ALogP 3.82, HBA 8, HBD 2, PSA 115.44, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2F)n(C)n1
InChIKey: QYVDIKNXRIDAGA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CCc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)cc1NC(=O)c1cc(C)nn1C
InChIKey: RAGKGYPCRVQZIW-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 459.51, ALogP 3.73, HBA 8, HBD 2, PSA 115.44, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2C)n(C)n1
InChIKey: CKFGBDPRYSAZQN-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
InChIKey: PORBJAAHGWZDRB-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(-c2ccccc2)n1
InChIKey: MSDKNGQNNUUFPP-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.53, ALogP 4.62, HBA 8, HBD 2, PSA 115.44, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
InChIKey: IFFBOVLYGJAFKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
InChIKey: CGSVYSZSZILCSK-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.44, ALogP 3.73, HBA 8, HBD 2, PSA 123.65, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)nn1C
InChIKey: AQXYJLWVDGQRBI-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cn1nncc1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
InChIKey: PIVWTDLCYYQCPO-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.42, ALogP 2.25, HBA 9, HBD 2, PSA 128.33, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)on1
InChIKey: YTEXRZMAKMQUQQ-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.41, ALogP 3.42, HBA 8, HBD 2, PSA 123.65, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1ccno1
InChIKey: RGZLIVANFAQNFW-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.39, ALogP 3.11, HBA 8, HBD 2, PSA 123.65, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1ccncc1
InChIKey: PUBMBYKRYFVTHB-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.43, ALogP 3.52, HBA 7, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
InChIKey: HFOZYIQEJJDNPG-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.45, ALogP 3.85, HBA 6, HBD 2, PSA 97.62, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)C1CC1
InChIKey: VHLUMRPXORICSP-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.4, ALogP 3.22, HBA 6, HBD 2, PSA 97.62, QED 0.69
Compound (SMILES): CC(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(F)c4)c3)ccc2n1
InChIKey: PBUVZOAZZYCRMR-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 405.39, ALogP 3.87, HBA 6, HBD 2, PSA 97.62, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1cccc(F)c1
InChIKey: YFIFSHPCXQZADK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.43, ALogP 4.26, HBA 6, HBD 2, PSA 97.62, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3n2)c1)c1cccc(F)c1
InChIKey: NXHZYGFQXFWFAA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.46, ALogP 6.18, HBA 6, HBD 2, PSA 97.62, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)cn3n2)c1)c1cccc(F)c1
InChIKey: LKKJVKAFUYCEEJ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.46, ALogP 6.18, HBA 6, HBD 2, PSA 97.62, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCCCC4)cn3n2)c1)c1cccc(F)c1
InChIKey: DOAMGUXWQRBKQT-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.51, ALogP 5.43, HBA 6, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): Cc1ccsc1C(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(F)c4)c3)ccc2n1
InChIKey: FHQKRRPVOLXLPE-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.52, ALogP 5.54, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(F)c1
InChIKey: DIZRJVQMXNZXFH-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 475.48, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
InChIKey: BEMLHPGBOUWMOR-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 485.43, ALogP 3.87, HBA 8, HBD 2, PSA 115.44, QED 0.43
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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 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