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Compound Detail

CHEMBL4874404

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O=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874404
Phase Preclinical
Structure Type MOL
InChI Key LMXZAHWOXLADSH-SFHVURJKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
3.75
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.44
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 C23H18FN7O
MW 427.44
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.96 8.96 1.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.54 7.54 29.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.7 6.7 200.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.53 6.53 295.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.09 nM 8.96 Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 29.2 nM 7.54 Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 200.0 nM 6.7 Inhibition of recombinant human full length His-tagged p110beta expressed in bac... 34332211
PI3-kinase p110-alpha/p85-alpha IC50 = 295.0 nM 6.53 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