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Compound Detail

CHEMBL3966879

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C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966879
Phase Preclinical
Structure Type MOL
InChI Key COFMJZMEVNTIAY-NRFANRHFSA-N
5
Targets
20
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.51
ALogP
7
HBA
2
HBD
107.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H24N6O2
MW 524.58
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -1.20

Activity Summary

IC50 20 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.85 6.85 140.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.55 5.715 280.0 6
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.7 5.568 2000.0 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.7 5.7 2000.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.7 5.7 2000.0 4

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 140.0 nM 6.85 Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta... 27660692
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 280.0 nM 6.55 Inhibition of human recombinant full length N-terminal His-tagged PI3Kgamma expr... 27660692
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF™ Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF™ Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF™ Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2000.0 nM 5.7 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2000.0 nM 5.7 Inhibition Assays: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2000.0 nM 5.7 Inhibition Assays: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2000.0 nM 5.7 Inhibition Assays: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3000.0 nM 5.52 Inhibition Assays: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3000.0 nM 5.52 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3000.0 nM 5.52 PI3-Kinase HTRF Assay: A PI3-Kinase HTRF® assay kit (cat No. 33-016) purchased f... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3000.0 nM 5.52 PI3-Kinase HTRF™ Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4000.0 nM 5.4 PI3K-delta Selective Assay: A compound's ability in selectively inhibiting PI3K-... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5000.0 nM 5.3 PI3K-gamma Selective Assay: A compound's ability in selectively inhibiting PI3K-... -

Literature References

PubMed DOI Target Context # Activities
27660692 10.1021/acsmedchemlett.6b00238 ADMET 1
27660692 10.1021/acsmedchemlett.6b00238 PI3-kinase p110-delta/p85-alpha 1
27660692 10.1021/acsmedchemlett.6b00238 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine