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Compound Detail

CHEMBL4639252

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Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639252
Phase Preclinical
Structure Type MOL
InChI Key QUDFJWGWCAJQGK-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
4.59
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16F2N8
MW 454.44
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -0.65

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.05 7.58 9.0 3
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.05 7.5767 9.0 3
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.08 6.6267 84.0 3
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.38 6.315 414.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.333 mL.min-1.kg-1 Homo sapiens
CL 6.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 9.0 nM 8.05 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 9.0 nM 8.05 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3K p110 beta/p85 alpha IC50 = 10.0 nM 8.0 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 10.0 nM 8.0 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3-kinase p110-delta/p85-alpha IC50 = 84.0 nM 7.08 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 107.0 nM 6.97 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3K p110 beta/p85 alpha IC50 = 206.0 nM 6.69 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 210.0 nM 6.68 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3-kinase p110-alpha/p85-alpha IC50 = 414.0 nM 6.38 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 560.0 nM 6.25 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 1464.0 nM 5.83 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006

Literature References

PubMed DOI Target Context # Activities
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 4
32551006 10.1021/acsmedchemlett.0c00095 ADMET 4
32551006 10.1021/acsmedchemlett.0c00095 PI3K p110 beta/p85 alpha 3
32551006 10.1021/acsmedchemlett.0c00095 PI3-kinase p110-alpha/p85-alpha 3
32551006 10.1021/acsmedchemlett.0c00095 PI3-kinase p110-delta/p85-alpha 3
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
32551006 10.1021/acsmedchemlett.0c00095 No relevant target 1
32551006 10.1021/acsmedchemlett.0c00095 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine