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

CHEMBL4634167

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
Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634167
Phase Preclinical
Structure Type MOL
InChI Key HDLCAAPRCRFECO-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
5.01
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H15F2N7
MW 439.43
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

IC50 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.22 7.51 6.0 3
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.22 7.57 6.0 3
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.9 6.29 127.0 3
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.18 6.135 662.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Homo sapiens
CL 10.17 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 = 6.0 nM 8.22 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 6.0 nM 8.22 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 6.0 nM 8.22 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3K p110 beta/p85 alpha IC50 = 9.0 nM 8.05 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 127.0 nM 6.9 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 222.0 nM 6.65 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 540.0 nM 6.27 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3K p110 beta/p85 alpha IC50 = 545.0 nM 6.26 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 662.0 nM 6.18 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 804.0 nM 6.09 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
Cytochrome P450 3A4 IC50 = 1000.0 nM 6.0 Inhibition of human CYP3A4 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 4837.0 nM 5.32 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 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 ADMET 2
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