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Compound Detail

CHEMBL4453747

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COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(C)CC5)c4)c3C2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453747
Phase Preclinical
Structure Type MOL
InChI Key MGGGINLIPISYAS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.32
ALogP
8
HBA
1
HBD
79.3
PSA (Ų)
0.64
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 C25H31N7O
MW 445.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 8.49 8.49 3.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.15 8.15 7.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2210.0 ng.hr.mL-1 Mus musculus
CL 81.0 mL.min-1.kg-1 Mus musculus
CL 21.9 mL.min-1.kg-1 Mus musculus
Cmax 359.09 nM Mus musculus
F 97.0 % Mus musculus
Fu 0.3 - Mus musculus
T1/2 4.0 hr Mus musculus
Tmax 6.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 3.2 nM 8.49 Antiproliferative activity against anti-IgM antibody-stimulated BALB/c mouse B c... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.0 nM 8.15 Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40... 30755348

Literature References

PubMed DOI Target Context # Activities
30755348 10.1016/j.bmc.2019.02.001 ADMET 9
30755348 10.1016/j.bmc.2019.02.001 No relevant target 2
30755348 10.1016/j.bmc.2019.02.001 Mus musculus 2
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30755348 10.1016/j.bmc.2019.02.001 B-cell 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 1A2 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 2C8 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 2C9 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 2C19 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 2D6 1
30755348 10.1016/j.bmc.2019.02.001 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine