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Compound Detail

CHEMBL4092240

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

Basic Information

ChEMBL ID CHEMBL4092240
Phase Preclinical
Structure Type MOL
InChI Key MDKVYZZHQMKYIY-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
1.82
ALogP
7
HBA
1
HBD
120.6
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 C21H21N7O2
MW 403.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.00

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.3 8.085 5.0 4

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.3 - 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 = 5.0 nM 8.3 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 = 5.0 nM 8.3 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 = 5.0 nM 8.3 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 = 36.0 nM 7.44 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 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 1
28541707 10.1021/acs.jmedchem.7b00618 Serum 1

Data from ChEMBL 36 via Core Engine