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Compound Detail

CHEMBL4068514

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CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068514
Phase Preclinical
Structure Type MOL
InChI Key RIQACLQMPHPJFB-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
3.17
ALogP
9
HBA
1
HBD
123.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N8O3
MW 528.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.00

Activity Summary

IC50 9 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.52 8.958 0.3 5
B-cell
CHEMBL614701
 IC50 8.38 8.38 4.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.68 7.68 21.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.23 7.23 59.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.54 - Homo sapiens
Fu 0.36 - Rattus norvegicus
Fu 0.4 - 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 = 0.3 nM 9.52 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo... 28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.5 nM 9.3 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 = 0.5 nM 9.3 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 = 3.0 nM 8.52 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
B-cell IC50 = 4.2 nM 8.38 Antiproliferative activity against human B cells after 72 hrs by [3H]thymidine i... 28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.0 nM 8.15 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-m... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 21.0 nM 7.68 Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate after 30 min... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 59.0 nM 7.23 Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate after 30 min... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate after 30 mins... 28541707

Literature References

PubMed DOI Target Context # Activities
28108251 10.1016/j.bmcl.2017.01.016 Unchecked 3
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 3
28541707 10.1021/acs.jmedchem.7b00618 Liver 3
28541707 10.1021/acs.jmedchem.7b00618 Serum 3
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
28108251 10.1016/j.bmcl.2017.01.016 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28108251 10.1016/j.bmcl.2017.01.016 B-cell 1
28108251 10.1016/j.bmcl.2017.01.016 ADMET 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine