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Compound Detail

CHEMBL4245221

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Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245221
Phase Preclinical
Structure Type MOL
InChI Key YDJDZARLAZSYSK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
5.06
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23FN8O
MW 530.57
Aromatic Rings 7
Heavy Atoms 40
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.07 8.07 8.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.44 6.44 363.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.47 5.47 3369.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.5 4.5 31291.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 471.0 ng.hr.mL-1 Rattus norvegicus
AUC 473.0 ng.hr.mL-1 Rattus norvegicus
AUC 808.0 ng.hr.mL-1 Rattus norvegicus
AUC 820.0 ng.hr.mL-1 Rattus norvegicus
CL 36.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 729.4 nM Rattus norvegicus
F 17.3 % Rattus norvegicus
MRT 0.51 hr Rattus norvegicus
T1/2 0.84 hr Rattus norvegicus
T1/2 1.31 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 = 8.6 nM 8.07 Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after ... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 363.0 nM 6.44 Inhibition of PI3Kgamma (unknown origin) using Biotin-S11S12 as substrate after ... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3369.0 nM 5.47 Inhibition of PI3Kbeta (unknown origin) using Biotin-S11S12 as substrate after 6... 29601991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 31291.0 nM 4.5 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