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Compound Detail

CHEMBL2216902

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CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216902
Phase Preclinical
Structure Type MOL
InChI Key XRLOEZGWBZHADC-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
17
PK Parameters
13
Publications
0
Known Names

Molecular Properties

580.7
MW (Da)
2.30
ALogP
12
HBA
0
HBD
120.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N8O4S
MW 580.72
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 8.52
Ki 2 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.34 9.335 0.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 8.44 3.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 74332.16 ng.hr.mL-1 Canis lupus familiaris
AUC 12253.19 ng.hr.mL-1 Canis lupus familiaris
AUC 4198.61 ng.hr.mL-1 Rattus norvegicus
CL 2.3 mL.min-1.kg-1 Canis lupus familiaris
CL 19.4 mL.min-1.kg-1 Rattus norvegicus
CL 6.2 mL.min-1.kg-1 Canis lupus familiaris
CL 1.4 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 20.42 mL.min-1.g-1 Homo sapiens
Cmax 8810.0 nM Canis lupus familiaris
Cmax 1740.0 nM Canis lupus familiaris
Cmax 1180.0 nM Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 82.6 % Canis lupus familiaris
F 96.2 % Rattus norvegicus
T1/2 11.6 hr Canis lupus familiaris
T1/2 2.59 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 Ki = 0.46 nM 9.34 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.47 nM 9.33 Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by compet... 23867164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 prod... 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.38 nM 8.36 Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B... 23867164

Literature References

PubMed DOI Target Context # Activities
23867164 10.1016/j.bmcl.2013.06.052 Canis familiaris 9
23867164 10.1016/j.bmcl.2013.06.052 Rattus norvegicus 6
- 10.6019/CHEMBL3301361 ADMET 4
23867164 10.1016/j.bmcl.2013.06.052 ADMET 3
23867164 10.1016/j.bmcl.2013.06.052 Unchecked 3
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23867164 10.1016/j.bmcl.2013.06.052 Plasma 2
23867164 10.1016/j.bmcl.2013.06.052 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22924688 10.1021/jm300847w Unchecked 1
23867164 10.1016/j.bmcl.2013.06.052 Hepatocyte 1
23867164 10.1016/j.bmcl.2013.06.052 Phosphatidylinositol 4-kinase beta 1
23867164 10.1016/j.bmcl.2013.06.052 Serine/threonine-protein kinase B-raf 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine