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Compound Detail

CHEMBL4100099

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COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100099
Phase Preclinical
Structure Type MOL
InChI Key MWOKMLSFCBABLO-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
2.98
ALogP
7
HBA
1
HBD
106.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O3
MW 476.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.80

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.7 8.016 2.0 5

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.13 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.7 nM 8.57 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs ... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 56.0 nM 7.25 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/a... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 92.0 nM 7.04 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-m... 28541707

Literature References

PubMed DOI Target Context # Activities
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28541707 10.1021/acs.jmedchem.7b00618 Liver 3
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 2
28541707 10.1021/acs.jmedchem.7b00618 ADMET 2
28541707 10.1021/acs.jmedchem.7b00618 Serum 1

Data from ChEMBL 36 via Core Engine