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Compound Detail

CHEMBL4862467

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O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862467
Phase Preclinical
Structure Type MOL
InChI Key HXCBQRLIGJTEDT-SFHVURJKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
4.27
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN7O
MW 443.90
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.22 9.22 0.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.98 7.98 10.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.06 7.06 87.6 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.6 nM 9.22 Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 10.4 nM 7.98 Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 87.6 nM 7.06 Inhibition of recombinant human full length His-tagged p110beta expressed in bac... 34332211
PI3-kinase p110-alpha/p85-alpha IC50 = 205.0 nM 6.69 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 34332211

Literature References

PubMed DOI Target Context # Activities
34332211 10.1016/j.bmc.2021.116312 SU-DHL-5 1
34332211 10.1016/j.bmc.2021.116312 MOLT-4 1
34332211 10.1016/j.bmc.2021.116312 PI3-kinase p110-alpha/p85-alpha 1
34332211 10.1016/j.bmc.2021.116312 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34332211 10.1016/j.bmc.2021.116312 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34332211 10.1016/j.bmc.2021.116312 PI3-kinase p110-delta/p85-alpha 1
34332211 10.1016/j.bmc.2021.116312 Unchecked 1

Data from ChEMBL 36 via Core Engine