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Compound Detail

CHEMBL4786631

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O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786631
Phase Preclinical
Structure Type MOL
InChI Key ANEWBEQUONTZSR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
3.84
ALogP
5
HBA
1
HBD
80.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN4O2
MW 392.85
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.58 5.58 2600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.18 5.18 6600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.01 5.01 9800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2600.0 nM 5.58 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 33199203
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 6600.0 nM 5.18 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 33199203
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9800.0 nM 5.01 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 33199203
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16600.0 nM 4.78 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 33199203

Literature References

PubMed DOI Target Context # Activities
33199203 10.1016/j.bmc.2020.115863 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
33199203 10.1016/j.bmc.2020.115863 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
33199203 10.1016/j.bmc.2020.115863 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
33199203 10.1016/j.bmc.2020.115863 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine