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Compound Detail

CHEMBL4634912

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Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(-c5ccncc5)cc43)ccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634912
Phase Preclinical
Structure Type MOL
InChI Key MASYQGOSXMDVNJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
5.07
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14ClN7
MW 423.87
Aromatic Rings 6
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.3 8.3 5.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.0 7.0 100.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.46 6.46 350.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 5.0 nM 8.3 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 5.0 nM 8.3 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3-kinase p110-delta/p85-alpha IC50 = 100.0 nM 7.0 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 350.0 nM 6.46 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5300.0 nM 5.28 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