lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as reduction in p70S6K phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 235.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 56.75 nM (pChEMBL 7.25)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 656.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human N-terminal GST-tagged mTOR assessed as phosphorylated 4EBP1 by TR-FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of flag tagged- ATR (unknown origin) expressed in Escherichia coli BL21 incubated for 20 mins in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 267.18 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110 alpha (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110 beta (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110 delta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110 gamma (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells using ULight-4E-BP1 as substrate measured after 30 mins by LANCE ultra assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3Kalpha/p85 iSH2 domain (unknown origin) expressed in baculovirus using l-alpha-phosphatidylinositol as substrate after 60 mins by kinase-glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal His6-tagged full length PI3K p110alpha (unknown origin)/recombinant untagged full length p85alpha (unknown origin) expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length PI3Kbeta (unknown origin)/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal full length human PI3K p110delta/recombinant untagged full length human p85alpha expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kbeta (1 to 1070 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 703.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 35.15 nM (pChEMBL 7.449999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 16.23 nM (pChEMBL 7.789999961853027)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of P110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of P110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged PI3K p110delta/p85alpha using lipid substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: DUFGLEHWNSAJDI-FNORWQNLSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): CN1C/C=C/CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MDPQZSCXKLJMQD-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.46, ALogP 4.8, HBA 5, HBD 1, PSA 50.28, QED 0.56
Compound (SMILES): COc1ccc2cc1OCC/C=C/CN(C)Cc1cccc(c1)Nc1nccc-2n1
InChIKey: LMHRITSLHYFYAE-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.5, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1
InChIKey: XGQGEYWNCFBSST-FQEVSTJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.53, ALogP 5.21, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1
InChIKey: DNOFUKILXJXTTM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.56, ALogP 4.64, HBA 4, HBD 1, PSA 37.27, QED 0.53
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)cc1C
InChIKey: LHFGKDVPSAPJDC-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 576.14, ALogP 5.53, HBA 5, HBD 1, PSA 71.11, QED 0.32
Compound (SMILES): Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)C2CC2)c1C
InChIKey: XLDLXPUSLZSYMR-MUUNZHRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 600.52, ALogP 5.7, HBA 5, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1
InChIKey: NZNGPQXBCNZDCZ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.53, ALogP 4.68, HBA 8, HBD 3, PSA 119.98, QED 0.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O/N=C/c2ccc3c(c2)Cc2ccccc2-3)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: LYTYNOMZTQHZKP-IVGLBQAVSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-(3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid from human Tsg101 after 30 mins by Fluorescence anisotropy assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1214.3
Compound (SMILES): CCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: PXAOCNSFMKXJLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.79, ALogP 4.17, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: XXDAGAVXKJFFJW-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 539.34, ALogP 6.08, HBA 5, HBD 1, PSA 73.46, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: QADHKMUZJTZANQ-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 553.32, ALogP 5.72, HBA 6, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3nc4ccc(Cl)cc4s3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: ZCKJTXYTXCEUGV-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 582.39, ALogP 6.63, HBA 7, HBD 1, PSA 86.35, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): Cc1cccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc12
InChIKey: VKANZBPILNBWTC-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIKey: FCNCSHGVFAKITJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1.Cl
InChIKey: OEKZFTKHYIDUOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in N2A cells after 15 mins by photoaffinity labeling
Measurement: Ki = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.21, ALogP 4.19, HBA 3, HBD 1, PSA 77.86, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: DAUMTLVRTBXRDU-NGKXTOPJSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.72, ALogP 7.81, HBA 4, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): CC(C)=CC/C(=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)CCc1ccc(-c2ccccc2)cc1
InChIKey: AHJGURHCLOZLFH-DFVHWDNKSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.8, ALogP 8.98, HBA 4, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: ZQKYDWGMDALSOQ-YRLAADBYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 521.72, ALogP 7.81, HBA 4, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ICTLZGMOBMLQDQ-IVECXGJCSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 521.72, ALogP 7.81, HBA 4, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Cc1ccccc1)C(=O)O
InChIKey: VCEKVWGKCWGOBX-DBZIORCRSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 519.75, ALogP 7.61, HBA 3, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Sc1ccccc1)C(=O)O
InChIKey: UJFBJGKNWBOYDS-NGKXTOPJSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 537.79, ALogP 8.17, HBA 4, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cccc2c1oc1ccccc12)C(=O)O
InChIKey: FMVDUGQVVFQSHP-DDMCLGOPSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 519.71, ALogP 7.92, HBA 4, HBD 2, PSA 79.54, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1COc1ccccc1)C(=O)O
InChIKey: CFHCKZRKVAUXAB-DBZIORCRSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 535.75, ALogP 7.6, HBA 4, HBD 2, PSA 75.63, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1OCc1ccccc1)C(=O)O
InChIKey: NZEXMNJYBYIHPU-BKUIHFEHSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 535.75, ALogP 7.6, HBA 4, HBD 2, PSA 75.63, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1COCc1ccccc1)C(=O)O
InChIKey: GIQAKEWUKKCXSD-VNYVIAJZSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 549.78, ALogP 7.74, HBA 4, HBD 2, PSA 75.63, QED 0.16
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: DAUMTLVRTBXRDU-HJDACTBTSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 521.72, ALogP 7.81, HBA 4, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: REMAUYKGNWITHN-SVHBZYFPSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 589.84, ALogP 9.54, HBA 4, HBD 2, PSA 75.63, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1
InChIKey: NNOANRYJMKRQIY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.91, ALogP 4.37, HBA 6, HBD 2, PSA 56.32, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SEUZSQYTZXUHCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.94, ALogP 4.38, HBA 7, HBD 2, PSA 65.55, QED 0.61
Compound (SMILES): Clc1cnc2nc1Nc1cccc(c1)CCc1cccc(c1)N2
InChIKey: CKFWQMKTWDFRPE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.8, ALogP 4.72, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): Clc1cnc2nc1Nc1cccc(c1)CCc1cc(ccc1N1CCOCC1)N2
InChIKey: MROVSGUPORYXSJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 4.55, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): Clc1cnc2nc1Nc1cccc(c1)CCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: SEYQSNUEPJIPOP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.96, ALogP 5.19, HBA 6, HBD 2, PSA 62.31, QED 0.59