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Compound Detail

CHEMBL4470860

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Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470860
Phase Preclinical
Structure Type MOL
InChI Key SBVBUGSOYHJGGD-UHFFFAOYSA-N
6
Targets
25
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
4.73
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.39
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 C24H15F3N8
MW 472.43
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.83

Activity Summary

IC50 20 meas. best 8.7
EC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.7 7.69 2.0 6
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 8.52 7.63 3.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.22 7.858 6.0 5
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.38 7.375 42.0 4
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.73 6.655 188.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.38 5.3767 4156.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 1.667 mL.min-1.kg-1 Macaca mulatta
CL 1.833 mL.min-1.kg-1 Macaca fascicularis
CL 3.667 mL.min-1.kg-1 Canis lupus familiaris
CL 11.33 mL.min-1.kg-1 Rattus norvegicus
CL 32.83 mL.min-1.kg-1 Homo sapiens
CL 1.333 mL.min-1.kg-1 Homo sapiens
CL 2.5 mL.min-1.kg-1 Homo sapiens
CL 2.0 mL.min-1.kg-1 Homo sapiens
CL 1.333 mL.min-1.kg-1 Homo sapiens
CL 32.83 mL.min-1.kg-1 Homo sapiens
CL 11.33 mL.min-1.kg-1 Rattus norvegicus
CL 3.667 mL.min-1.kg-1 Canis lupus familiaris
CL 2.167 mL.min-1.kg-1 Macaca fascicularis
CL 1.667 mL.min-1.kg-1 Macaca mulatta
F 64.2 % Macaca fascicularis
F 60.4 % Rattus norvegicus
F 60.0 % Rattus norvegicus
F - % Canis lupus familiaris
F 64.0 % Macaca fascicularis
F - % Macaca mulatta
Fu 0.072 - Macaca mulatta
Fu 0.062 - Macaca fascicularis
Fu 0.078 - Canis lupus familiaris
Fu 0.19 - Rattus norvegicus
MRT 6.2 hr Macaca mulatta
MRT 4.3 hr Macaca fascicularis
MRT 4.04 hr Canis lupus familiaris
MRT 3.87 hr Rattus norvegicus
MRT 3.9 hr Rattus norvegicus
MRT 4.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 2.0 nM 8.7 Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as subst... 30015489
PI3K p110 beta/p85 alpha IC50 = 2.0 nM 8.7 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
PI3K p110 beta/p85 alpha IC50 = 3.0 nM 8.52 Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as subst... 30015489
PI3K p110 beta/p85 alpha IC50 = 3.0 nM 8.52 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 3.0 nM 8.52 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 3.0 nM 8.52 TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 6.0 nM 8.22 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 = 9.0 nM 8.05 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 = 12.0 nM 7.92 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 = 15.0 nM 7.82 Inhibition of PI3Kbeta in PTEN-deficient human LNCaP C4-2 cells assessed as redu... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 42.0 nM 7.38 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 42.0 nM 7.38 Inhibition of full length human p110delta/p85alpha using PIP2 as substrate after... 30015489
PI3-kinase p110-delta/p85-alpha IC50 = 43.0 nM 7.37 Inhibition of full length human p110delta/p85alpha using PIP2 as substrate after... 30015489
PI3-kinase p110-delta/p85-alpha IC50 = 43.0 nM 7.37 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 53.0 nM 7.28 Inhibition of PI3Kbeta in PTEN-deficient human LNCAP cells assessed as reduction... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 188.0 nM 6.73 Inhibition of full length human p110alpha/p85alpha using PIP2 as substrate after... 30015489
PI3-kinase p110-alpha/p85-alpha IC50 = 188.0 nM 6.73 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3-kinase p110-alpha/p85-alpha IC50 = 264.0 nM 6.58 Inhibition of full length human p110alpha/p85alpha using PIP2 as substrate after... 30015489
PI3-kinase p110-alpha/p85-alpha IC50 = 262.0 nM 6.58 Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... 32551006
PI3K p110 beta/p85 alpha IC50 = 1423.0 nM 5.85 Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as subst... 30015489

Literature References

PubMed DOI Target Context # Activities
32551006 10.1021/acsmedchemlett.0c00095 ADMET 29
30015489 10.1021/acs.jmedchem.8b00797 ADMET 28
30015489 10.1021/acs.jmedchem.8b00797 Aldehyde oxidase 7
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 5
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 5
30015489 10.1021/acs.jmedchem.8b00797 No relevant target 3
30015489 10.1021/acs.jmedchem.8b00797 PI3-kinase p110-alpha/p85-alpha 3
30015489 10.1021/acs.jmedchem.8b00797 PI3K p110 beta/p85 alpha 3
30015489 10.1021/acs.jmedchem.8b00797 PI3-kinase p110-delta/p85-alpha 3
30015489 10.1021/acs.jmedchem.8b00797 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32551006 10.1021/acsmedchemlett.0c00095 Cytochrome P450 1
32551006 10.1021/acsmedchemlett.0c00095 Cytochrome P450 3A4 1
32551006 10.1021/acsmedchemlett.0c00095 No relevant target 1
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30015489 10.1021/acs.jmedchem.8b00797 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30015489 10.1021/acs.jmedchem.8b00797 Cytochrome P450 1

Data from ChEMBL 36 via Core Engine