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Compound Detail

CHEMBL4749200

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N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749200
Phase Preclinical
Structure Type MOL
InChI Key DEQCFSACIVEXND-SFHVURJKSA-N
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

484.9
MW (Da)
3.60
ALogP
9
HBA
2
HBD
139.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21ClN8O
MW 484.95
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.37 8.37 4.3 1
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3885615
 IC50 6.76 6.76 174.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.66 6.66 221.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5576.0 ng.hr.mL-1 Rattus norvegicus
AUC 4878.0 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
F 87.5 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 14.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.0 nM 9.0 Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha e... 32078865
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4.3 nM 8.37 Inhibition of recombinant human full-length His-tagged p110gamma expressed in ba... 32078865
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 174.0 nM 6.76 Inhibition of human full-length recombinant His-tagged PI3K p110beta/p85beta exp... 32078865
PI3-kinase p110-alpha/p85-alpha IC50 = 221.0 nM 6.66 Inhibition of human full-length recombinant N-terminal His-tagged PI3K p110alpha... 32078865

Literature References

PubMed DOI Target Context # Activities
32078865 10.1016/j.ejmech.2020.112143 ADMET 7
32078865 10.1016/j.ejmech.2020.112143 Unchecked 5
32078865 10.1016/j.ejmech.2020.112143 PI3-kinase p110-delta/p85-alpha 1
32078865 10.1016/j.ejmech.2020.112143 SU-DHL-6 1
32078865 10.1016/j.ejmech.2020.112143 PI3-kinase p110-alpha/p85-alpha 1
32078865 10.1016/j.ejmech.2020.112143 Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
32078865 10.1016/j.ejmech.2020.112143 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine