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Compound Detail

CHEMBL5900338

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Cc1nn(C)cc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5900338
Phase Preclinical
Structure Type MOL
InChI Key PLVRHIMQFGWBEZ-FQEVSTJZSA-N
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
3.55
ALogP
9
HBA
2
HBD
125.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N8O2
MW 542.60
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.30

Activity Summary

IC50 18 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
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 gamma isoform
CHEMBL3267
 IC50 5.7 5.548 2000.0 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.7 5.7 2000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 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 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 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 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-... -

Data from ChEMBL 36 via Core Engine