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Compound Detail

CHEMBL4084604

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CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084604
Phase Preclinical
Structure Type MOL
InChI Key MOCWCLJANFOWAX-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
2.01
ALogP
8
HBA
1
HBD
131.0
PSA (Ų)
0.59
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 C21H23ClN6O4S
MW 490.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.64 7.2367 2.3 3

Pharmacokinetic Data

Parameter Value Units Species
Fu - - 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 = 2.3 nM 8.64 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 = 150.0 nM 6.82 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-m... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 560.0 nM 6.25 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/a... 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