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Compound Detail

CHEMBL4647791

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

Basic Information

ChEMBL ID CHEMBL4647791
Phase Preclinical
Structure Type MOL
InChI Key XEFPRVONPORJSI-UHFFFAOYSA-N
7
Targets
17
Activities
2
Assay Types
18
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.88
ALogP
7
HBA
1
HBD
109.0
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 C25H14F2N8
MW 464.44
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.07

Activity Summary

IC50 12 meas. best 8.7
EC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.7 7.7833 2.0 3
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.7 7.7833 2.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.3 7.834 5.0 5
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.0 6.83 99.0 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.46 6.39 346.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.18 5.18 6608.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.167 mL.min-1.kg-1 Homo sapiens
CL 3.0 mL.min-1.kg-1 Homo sapiens
CL 32.83 mL.min-1.kg-1 Rattus norvegicus
CL 5.667 mL.min-1.kg-1 Canis lupus familiaris
CL 4.167 mL.min-1.kg-1 Macaca fascicularis
CL 7.833 mL.min-1.kg-1 Macaca mulatta
F 53.0 % Rattus norvegicus
F 76.0 % Canis lupus familiaris
F 35.0 % Macaca fascicularis
F - % Macaca mulatta
MRT 1.3 hr Rattus norvegicus
MRT 7.3 hr Canis lupus familiaris
MRT 5.2 hr Macaca fascicularis
MRT 5.5 hr Macaca mulatta
T1/2 1.2 hr Rattus norvegicus
T1/2 5.5 hr Canis lupus familiaris
T1/2 4.1 hr Macaca fascicularis
T1/2 4.4 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 2.0 nM 8.7 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3K p110 beta/p85 alpha IC50 = 2.0 nM 8.7 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 4.0 nM 8.4 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
PI3K p110 beta/p85 alpha IC50 = 4.0 nM 8.4 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 5.0 nM 8.3 Inhibition of PI3Kbeta in PTEN-deficient human ZR-75-1 cells assessed as reducti... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 12.0 nM 7.92 Inhibition of PI3Kbeta in PTEN-deficient human PC3 cells assessed as reduction i... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 15.0 nM 7.82 Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-415 cells assessed as redu... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 24.0 nM 7.62 Inhibition of PI3Kbeta in PTEN-deficient human LNCaP C4-2 cells assessed as redu... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 31.0 nM 7.51 Inhibition of PI3Kbeta in PTEN-deficient human LNCAP cells assessed as reduction... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 99.0 nM 7.0 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 220.0 nM 6.66 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 346.0 nM 6.46 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 481.0 nM 6.32 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3K p110 beta/p85 alpha IC50 = 562.0 nM 6.25 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 560.0 nM 6.25 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6608.0 nM 5.18 Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins ... 32551006
Cytochrome P450 3A4 IC50 = 24000.0 nM 4.62 Inhibition of human CYP3A4 32551006

Literature References

PubMed DOI Target Context # Activities
32551006 10.1021/acsmedchemlett.0c00095 ADMET 38
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 5
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 5
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
32551006 10.1021/acsmedchemlett.0c00095 Cytochrome P450 1
32551006 10.1021/acsmedchemlett.0c00095 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine