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Compound Detail

CHEMBL4249477

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COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3-c3c(C)cccc3C)c3ncnc(N)c23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4249477
Phase Preclinical
Structure Type MOL
InChI Key LDLLLHCVQNQXKB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

551.6
MW (Da)
4.60
ALogP
10
HBA
1
HBD
123.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26FN7O3
MW 551.58
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.08 8.08 8.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.21 7.21 62.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.16 5.16 6955.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.93 4.93 11814.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1014.0 ng.hr.mL-1 Rattus norvegicus
AUC 1017.0 ng.hr.mL-1 Rattus norvegicus
AUC 3527.0 ng.hr.mL-1 Rattus norvegicus
AUC 3552.0 ng.hr.mL-1 Rattus norvegicus
CL 16.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 701.62 nM Rattus norvegicus
F 34.9 % Rattus norvegicus
MRT 0.51 hr Rattus norvegicus
T1/2 0.62 hr Rattus norvegicus
T1/2 1.69 hr Rattus norvegicus
Tmax 0.833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 8.4 nM 8.08 Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after ... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 62.0 nM 7.21 Inhibition of PI3Kgamma (unknown origin) using Biotin-S11S12 as substrate after ... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6955.0 nM 5.16 Inhibition of PI3Kbeta (unknown origin) using Biotin-S11S12 as substrate after 6... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 11814.0 nM 4.93 Inhibition of PI3Kalpha (unknown origin) using Biotin-S11S12 as substrate after ... 29601991

Literature References

PubMed DOI Target Context # Activities
29601991 10.1016/j.ejmech.2018.03.068 ADMET 16
29601991 10.1016/j.ejmech.2018.03.068 Rattus norvegicus 12
29601991 10.1016/j.ejmech.2018.03.068 Unchecked 3
29601991 10.1016/j.ejmech.2018.03.068 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
29601991 10.1016/j.ejmech.2018.03.068 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
29601991 10.1016/j.ejmech.2018.03.068 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29601991 10.1016/j.ejmech.2018.03.068 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
29601991 10.1016/j.ejmech.2018.03.068 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine