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Compound Detail

CHEMBL4086128

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CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086128
Phase Preclinical
Structure Type MOL
InChI Key OPFFFTZIWQSCID-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
2.61
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN6O2
MW 412.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 8.02 3.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1197.35 ng.hr.mL-1 Mus musculus
AUC 7018.96 ng.hr.mL-1 Mus musculus
Fu 0.09 - Homo sapiens
T1/2 2.0 hr Homo sapiens
T1/2 0.2667 hr Rattus norvegicus
T1/2 0.06667 hr Mus musculus

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 = 3.0 nM 8.52 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 = 95.0 nM 7.02 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 Liver 6
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
28541707 10.1021/acs.jmedchem.7b00618 ADMET 2
28541707 10.1021/acs.jmedchem.7b00618 Mus musculus 2
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 1
28541707 10.1021/acs.jmedchem.7b00618 Serum 1
28541707 10.1021/acs.jmedchem.7b00618 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine