lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 2.44, 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: 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 1.08, 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: 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 1.33, 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: 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 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: 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 1.61, 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: 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 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: 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 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: 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 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: 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 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: 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 2.51, 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 437.52, 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: 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 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: 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 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: 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 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: 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 471.54, ALogP 2.83, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): COc1ccc2c(CCCCN3C(C)(C)CCCC3(C)C)cccc2c1
InChIKey: UZVIQEXXWIZTHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.55, ALogP 6.21, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COc1ccc2c(CCCN3C(C)(C)CCCC3(C)C)cccc2c1.Cl
InChIKey: CIBRRXLOSLODCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 339.52, ALogP 5.82, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccc2c(CCCCN3[C@H](C)CCC[C@@H]3C)cccc2c1.Cl
InChIKey: GJLHVQDWJFSCFR-GNXQHMNLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 325.5, ALogP 5.43, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccc2c(CCCN3[C@H](C)CCC[C@@H]3C)cccc2c1.Cl
InChIKey: KRVDGJJFPDHFNS-OKZTUQRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 311.47, ALogP 5.04, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1C(C)(C)CCCC1(C)C
InChIKey: KJPDPSSXAGVPTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 357.58, ALogP 6.33, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1C(C)(C)CCCC1(C)C.Cl
InChIKey: LCXMYIVCAGCHGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.56, ALogP 5.94, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1[C@H](C)CCC[C@@H]1C
InChIKey: FMDPCZTUIANEMU-DFNIBXOVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 329.53, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1[C@H](C)CCC[C@@H]1C.Cl
InChIKey: BTPSMBKLXZSVKU-IESHXZMMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.5, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PDOBCFGGVXQZBF-AOYPEHQESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 505.68, ALogP 6, HBA 6, HBD 0, PSA 84.89, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: XLAQPDKNKWNNLF-XRKRLSELSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 547.76, ALogP 7.17, HBA 6, HBD 0, PSA 84.89, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: HNFTWMXJPRUZNY-BVRKHOPBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.81, ALogP 7.95, HBA 6, HBD 0, PSA 84.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: XJKDPCDFJKLTIM-ZQWAWDFXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 603.87, ALogP 8.73, HBA 6, HBD 0, PSA 84.89, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: UZAXHACVSIUKFF-VLZNPVHKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 631.92, ALogP 9.51, HBA 6, HBD 0, PSA 84.89, QED 0.04
Compound (SMILES): CCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PDOBCFGGVXQZBF-AZGAKELHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 505.68, ALogP 6, HBA 6, HBD 0, PSA 84.89, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: XLAQPDKNKWNNLF-LMSSTIIKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.76, ALogP 7.17, HBA 6, HBD 0, PSA 84.89, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: HNFTWMXJPRUZNY-IGYGKHONSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.81, ALogP 7.95, HBA 6, HBD 0, PSA 84.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: XJKDPCDFJKLTIM-CQTOTRCISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 603.87, ALogP 8.73, HBA 6, HBD 0, PSA 84.89, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIKey: UZAXHACVSIUKFF-QWOOXDRHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 631.92, ALogP 9.51, HBA 6, HBD 0, PSA 84.89, QED 0.04
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.38, ALogP 1.12, HBA 11, HBD 3, PSA 157.27, QED 0.28
Compound (SMILES): COc1cccc2cc(CNCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc12
InChIKey: FNZGUQDFLUAMQC-DFQSSKMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 510.51, ALogP 0.36, HBA 12, HBD 3, PSA 166.5, QED 0.28
Compound (SMILES): CCOc1cccc2cc(CNCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc12
InChIKey: RULBOOCDYIVNSS-CEWLAPEOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 23350 nM (pChEMBL 4.630000114440918)
Descriptors: MW 524.53, ALogP 0.75, HBA 12, HBD 3, PSA 166.5, QED 0.27
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNCc4cc5cc(Cl)ccc5oc4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JBCNZEMGWQJMQA-DFQSSKMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 24810 nM (pChEMBL 4.610000133514404)
Descriptors: MW 514.93, ALogP 1.01, HBA 11, HBD 3, PSA 157.27, QED 0.31
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
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 LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
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: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 503.61, ALogP 5.4, HBA 6, HBD 2, PSA 105.23, QED 0.25
Compound (SMILES): N#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
InChIKey: WSFYAPBIRUWNDB-LHHJGKSTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 TC-PTP (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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: 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 = 1129 nM (pChEMBL 5.949999809265137)
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: 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 = 489 nM (pChEMBL 6.309999942779541)
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: 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 = 220 nM (pChEMBL 6.659999847412109)
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: 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 = 349 nM (pChEMBL 6.460000038146973)
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: 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 = 523 nM (pChEMBL 6.28000020980835)
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: 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 = 100 nM (pChEMBL 7)
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: 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 = 460 nM (pChEMBL 6.340000152587891)
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: 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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.47, ALogP 2.78, HBA 7, HBD 3, PSA 100.13, QED 0.56
Compound (SMILES): CC(C)C[C@@H](Nc1nc(SCc2ccccc2)nc2nc(N)sc12)C(C)(C)O
InChIKey: GGCGTVNPAQRGER-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.6, ALogP 4.56, HBA 8, HBD 3, PSA 96.95, QED 0.37
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccc(OC)c2OC)c2ncn(C(C)C)c2n1
InChIKey: HZMXBYNMOUSDMG-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.51, ALogP 3.22, HBA 9, HBD 3, PSA 106.35, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIKey: RZRAYJQSPLLFCR-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.48, ALogP 2.92, HBA 9, HBD 4, PSA 117.35, QED 0.43
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIKey: RZRAYJQSPLLFCR-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.48, ALogP 2.92, HBA 9, HBD 4, PSA 117.35, QED 0.43
Compound (SMILES): COc1cccc(CNc2nc(N3CCNCC3)nc3c2ncn3C(C)C)c1O
InChIKey: WNGBFCDSTYVCFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.48, ALogP 2.14, HBA 9, HBD 3, PSA 100.36, QED 0.58
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIKey: CKBQQVRNWKMAPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.45
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIKey: MVRUWJIMYXOZGV-MLPAPPSSSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.33, ALogP 4.38, HBA 6, HBD 2, PSA 108.05, QED 0.47
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: MTGSGKGWDDMUNU-SXGWCWSVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.37, ALogP 5.71, HBA 5, HBD 1, PSA 70.75, QED 0.44
Compound (SMILES): CSCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: HSSJGOYABIOKSH-SXGWCWSVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.44, ALogP 5.66, HBA 6, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1ccc(F)cc1
InChIKey: RWNWHEXRJBCSNX-ZDLGFXPLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 450.34, ALogP 6.8, HBA 4, HBD 0, PSA 33.45, QED 0.32
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: VOZLCCPWWFCIQS-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.35, ALogP 4.78, HBA 5, HBD 1, PSA 70.75, QED 0.5
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: YISTWVWBROCIRX-ATVHPVEESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.41, ALogP 5.56, HBA 5, HBD 1, PSA 70.75, QED 0.3
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: XCTMUWMKPHBVIO-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.35, ALogP 4.77, HBA 5, HBD 1, PSA 70.75, QED 0.52
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: ODMAKYGGRUSZPS-YBEGLDIGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.38, ALogP 5.16, HBA 5, HBD 1, PSA 70.75, QED 0.47
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: KLTFJVAILHPIBO-AUWJEWJLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.33, ALogP 3.84, HBA 6, HBD 2, PSA 108.05, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1cccc(O)c1
InChIKey: NVLZYLQBZXLBQR-WQRHYEAKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.36, ALogP 5.82, HBA 5, HBD 1, PSA 53.68, QED 0.4
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIKey: UIHHFGAFGCMKOT-QPEQYQDCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.39, ALogP 3.37, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIKey: XKYOTPNVJLREHV-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.42, ALogP 3.76, HBA 5, HBD 1, PSA 70.75, QED 0.63
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIKey: DSISJFIYTZKMCE-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.45, ALogP 4.15, HBA 5, HBD 1, PSA 70.75, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(C)=O)C3=O)o2)cc1
InChIKey: LHEWYNPZYZQQIM-SXGWCWSVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.46, ALogP 3.75, HBA 6, HBD 0, PSA 59.75, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(C)=O)C3=O)o2)cc1
InChIKey: RRJCLIOMNLWJNQ-ZDLGFXPLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.53, ALogP 3.76, HBA 8, HBD 1, PSA 114.12, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(=O)O)C3=O)o2)cc1
InChIKey: JZOJWSJRBKTEGZ-SXGWCWSVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.49, ALogP 3.64, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
InChIKey: FNGXWOIGFSRSSD-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.43, ALogP 3.53, HBA 7, HBD 1, PSA 113.89, QED 0.34
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
InChIKey: GODLRAGMYVGEGJ-YBEGLDIGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.48, ALogP 4.31, HBA 7, HBD 1, PSA 113.89, QED 0.3
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S
InChIKey: PCALVVVKRNMPIG-ATVHPVEESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.51, ALogP 5.81, HBA 5, HBD 1, PSA 70.75, QED 0.3
Compound (SMILES): COC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: ZWFXJAXGWFJFCG-WJDWOHSUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.38, ALogP 4.86, HBA 6, HBD 0, PSA 59.75, QED 0.34
Compound (SMILES): COC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIKey: QZWLYINKSLNQJR-WJDWOHSUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 405.47, ALogP 4.24, HBA 6, HBD 0, PSA 59.75, QED 0.41
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
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 recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.64, ALogP 6.43, HBA 5, HBD 1, PSA 72.83, QED 0.15
Compound (SMILES): CCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)C(C(=O)O)(C(=O)O)O2)C1=O
InChIKey: HTIFDBUYYFZLJR-ACJLOTCBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.41, ALogP 2.34, HBA 6, HBD 3, PSA 147.43, QED 0.35
Compound (SMILES): CCCCCCCCCC1=CO[C@]2(C[C@@H](C(=O)O)C(C(=O)O)(C(=O)O)O2)C1=O
InChIKey: HTIFDBUYYFZLJR-UGSOOPFHSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 398.41, ALogP 2.34, HBA 6, HBD 3, PSA 147.43, QED 0.35
Compound (SMILES): CC(=O)NC1NCC(C(=O)O)C(O)C1O
InChIKey: DQTKLICLJUKNCG-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.21, ALogP -2.53, HBA 5, HBD 5, PSA 118.89, QED 0.35
Compound (SMILES): O=S(=O)(O)c1ccc(NC(=S)N(CCc2ccccc2)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIKey: OJOCUCQSVCQTNW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 717.51, ALogP 6.87, HBA 5, HBD 3, PSA 94.8, QED 0.11
Compound (SMILES): O=C(CCc1ccc(Oc2cc(Oc3ccc(Cl)cc3C3CCCCC3)cc([N+](=O)[O-])c2)cc1)NCCS(=O)(=O)O
InChIKey: VOACVRITUVWJSE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.09, ALogP 6.82, HBA 7, HBD 2, PSA 145.07, QED 0.13
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6ccc(N)cc6[nH]5)cc4)cc3)nc2c1
InChIKey: GLCPSWHSQFDBFV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.49, ALogP 5.73, HBA 5, HBD 4, PSA 118.63, QED 0.27
Compound (SMILES): O=C(O)C1CNC(NC(=O)C(F)(F)F)C(O)C1O
InChIKey: UOPZEWVVILIZJY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.18, ALogP -1.98, HBA 5, HBD 5, PSA 118.89, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1
InChIKey: UYEZDWWGFYJUOF-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 613.82, ALogP 8.15, HBA 6, HBD 2, PSA 125.37, QED 0.11
Compound (SMILES): CC(=O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Cl)c(Cl)c4)cc3F)nc2c1
InChIKey: UNIDDROHARQQDU-RUDMXATFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.33, ALogP 6.72, HBA 4, HBD 1, PSA 72.2, QED 0.31
Compound (SMILES): CC(C)C[C@H](CCO)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12
InChIKey: GWJWFBDTQOANAA-ZDUSSCGKSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.02, ALogP 4.82, HBA 8, HBD 3, PSA 96.95, QED 0.33