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Compound Detail

CHEMBL4646376

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Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(N5CCOCC5)cc43)ccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646376
Phase Preclinical
Structure Type MOL
InChI Key GDZNVPWDBYHIJL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
3.85
ALogP
7
HBA
1
HBD
84.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClN7O
MW 431.89
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.52 8.52 3.0 1
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.52 8.52 3.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.92 7.92 12.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.22 7.22 60.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 3.0 nM 8.52 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 3.0 nM 8.52 TR-FRET PI3K Beta Assay: Class I PI3K isoforms were expressed and purified as he... -
PI3-kinase p110-delta/p85-alpha IC50 = 12.0 nM 7.92 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 60.0 nM 7.22 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 350.0 nM 6.46 Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins ... 32551006

Literature References

PubMed DOI Target Context # Activities
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 3
32551006 10.1021/acsmedchemlett.0c00095 PI3K p110 beta/p85 alpha 1
32551006 10.1021/acsmedchemlett.0c00095 PI3-kinase p110-alpha/p85-alpha 1
32551006 10.1021/acsmedchemlett.0c00095 PI3-kinase p110-delta/p85-alpha 1
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine