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Compound Detail

CHEMBL4847494

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CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847494
Phase Preclinical
Structure Type MOL
InChI Key SVKJVNNCLVHGOA-SFHVURJKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.00
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 C23H20FN7O
MW 429.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.74 8.74 1.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.5 6.5 313.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.06 6.06 878.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.82 nM 8.74 Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 313.0 nM 6.5 Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... 34332211
PI3-kinase p110-alpha/p85-alpha IC50 = 878.0 nM 6.06 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1670.0 nM 5.78 Inhibition of recombinant human full length His-tagged p110beta expressed in bac... 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