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Compound Detail

CHEMBL4576207

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Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576207
Phase Preclinical
Structure Type MOL
InChI Key IEXWGFFVZUJNEK-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
5.17
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClFN6
MW 406.85
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 9 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.12 7.096 75.0 5
Pfeiffer
CHEMBL4296489
 IC50 6.18 6.18 660.0 1
SU-DHL-6
CHEMBL4296496
 IC50 5.89 5.89 1300.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.7 5.7 2000.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0064 - Homo sapiens

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 = 75.0 nM 7.12 PI3K Delta Assay: In some embodiments, the PI3Kδ inhibitor is selective. By ¿sel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 75.0 nM 7.12 PI3K Delta Assay: In some embodiments, the PI3Kδ inhibitor is selective. By ¿sel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 75.0 nM 7.12 PI3Kdelta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased fr... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 75.0 nM 7.12 PI3Kdelta Inhibition Assay: The IC50s obtained by the method of Assay A at 1 mM ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 99.0 nM 7.0 Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bis... 31749910
Pfeiffer IC50 = 660.0 nM 6.18 Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viabilit... 31749910
SU-DHL-6 IC50 = 1300.0 nM 5.89 Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability ... 31749910
Tyrosine-protein kinase Mer IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -

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