Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4468580

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468580
Phase Preclinical
Structure Type MOL
InChI Key KPNNLKLNEVRVPW-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
3.75
ALogP
8
HBA
1
HBD
112.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN7O2
MW 465.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.52 7.42 30.0 6
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Pfeiffer
CHEMBL4296489
 IC50 6.21 5.78 610.0 2
SU-DHL-6
CHEMBL4296496
 IC50 6.08 6.08 840.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.092 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 A2 PI3Kdelta Scintillation Proximity Assay: Lipid kinase substrate, phosphoinosi... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 PI3K delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from PerkinE... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 PI3Kdelta Scintillation Proximity A3 Assay: [γ-33P]ATP (10 mCi/mL) was purchased... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 30.0 nM 7.52 PI3Kδ Scintillation Proximity Assay: The kinase reaction was conducted in polyst... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bis... 31749910
Pfeiffer IC50 = 610.0 nM 6.21 Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viabilit... 31749910
SU-DHL-6 IC50 = 840.0 nM 6.08 Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability ... 31749910
Pfeiffer IC50 = 4500.0 nM 5.35 Cytotoxicity against human Pfeiffer cells assessed as reduction in protein bindi... 31749910

Literature References

PubMed DOI Target Context # Activities
31749910 10.1021/acsmedchemlett.9b00334 Pfeiffer 2
31749910 10.1021/acsmedchemlett.9b00334 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31749910 10.1021/acsmedchemlett.9b00334 SU-DHL-6 1
31749910 10.1021/acsmedchemlett.9b00334 ADMET 1

Data from ChEMBL 36 via Core Engine