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Compound Detail

CHEMBL4513442

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CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513442
Phase Preclinical
Structure Type MOL
InChI Key WEHWXEIMYUDVOQ-INIZCTEOSA-N
5
Targets
7
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
2.66
ALogP
9
HBA
1
HBD
111.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN7O2
MW 435.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.4 7.89 4.0 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.2 6.835 63.0 2
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.23 6.23 590.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14342.0 ng.hr.mL-1 Rattus norvegicus
AUC 3274.0 ng.hr.mL-1 Rattus norvegicus
AUC 13125.0 ng.hr.mL-1 Canis lupus familiaris
AUC 3261.0 ng.hr.mL-1 Canis lupus familiaris
CL 12.7 mL.min-1.kg-1 Rattus norvegicus
CL 5.4 mL.min-1.kg-1 Canis lupus familiaris
Cmax 6263.19 nM Rattus norvegicus
Cmax 5808.94 nM Canis lupus familiaris
F 107.9 % Rattus norvegicus
F 82.4 % Canis lupus familiaris
T1/2 1.5 hr Rattus norvegicus
T1/2 6.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4.0 nM 8.4 Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... 31033293
PI3-kinase p110-delta/p85-alpha IC50 = 5.0 nM 8.3 Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 42.0 nM 7.38 Inhibition of PI3Kgamma in human whole blood assessed as reduction in anti-IgE-s... 31033293
Unchecked IC50 = 44.0 nM 7.36 Inhibition of PI3Kdelta in rat whole blood assessed as reduction in anti-IgD-sti... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 63.0 nM 7.2 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgM-s... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 337.0 nM 6.47 Inhibition of PI3Kdelta in human whole blood assessed as reduction in fMLP-stimu... 31033293
PI3K p110 beta/p85 alpha IC50 = 590.0 nM 6.23 Inhibition of N-terminal His6-tagged recombinant full length human p110beta/unta... 31033293

Literature References

PubMed DOI Target Context # Activities
31033293 10.1021/acs.jmedchem.8b02014 ADMET 15
31033293 10.1021/acs.jmedchem.8b02014 Rattus norvegicus 4
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
31033293 10.1021/acs.jmedchem.8b02014 PI3-kinase p110-delta/p85-alpha 1
31033293 10.1021/acs.jmedchem.8b02014 PI3K p110 beta/p85 alpha 1
31033293 10.1021/acs.jmedchem.8b02014 Unchecked 1

Data from ChEMBL 36 via Core Engine