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Compound Detail

CHEMBL4066316

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

Basic Information

ChEMBL ID CHEMBL4066316
Phase Preclinical
Structure Type MOL
InChI Key XXAVMCPRJUMLMZ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
2.71
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.64
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 C20H21BrN6O2
MW 457.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 3 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 8.2633 2.0 3

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.07 - 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 = 2.1 nM 8.68 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 = 39.0 nM 7.41 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 2
28541707 10.1021/acs.jmedchem.7b00618 ADMET 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