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Compound Detail

CHEMBL4082978

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C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082978
Phase Preclinical
Structure Type MOL
InChI Key SAWISWWSHNTVLW-LURJTMIESA-N
5
Targets
9
Activities
2
Assay Types
20
PK Parameters
19
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
2.68
ALogP
9
HBA
4
HBD
153.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14Cl2FN9O
MW 450.26
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

EC50 6 meas. best 8.47
IC50 3 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.47 8.164 3.4 5
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.28 8.28 5.3 1
Unchecked
CHEMBL612545
 EC50 8.25 8.25 5.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.11 8.11 7.8 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.07 6.07 850.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
CL 4.167 mL.min-1.kg-1 Canis lupus familiaris
CL 4.0 mL.min-1.kg-1 Macaca fascicularis
CL 6.833 mL.min-1.kg-1 Macaca mulatta
F 66.0 % Rattus norvegicus
F 90.4 % Canis lupus familiaris
F 68.6 % Macaca fascicularis
Fu 0.0085 - Rattus norvegicus
Fu 0.0196 - Canis lupus familiaris
Fu 0.0305 - Macaca fascicularis
Fu 0.0333 - Macaca mulatta
MRT 1.97 hr Rattus norvegicus
MRT 4.7 hr Canis lupus familiaris
MRT 6.28 hr Macaca fascicularis
MRT 4.54 hr Macaca mulatta
T1/2 2.69 hr Rattus norvegicus
T1/2 3.91 hr Canis lupus familiaris
T1/2 4.96 hr Macaca fascicularis
T1/2 3.61 hr Macaca mulatta

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 EC50 = 3.4 nM 8.47 Inhibition of PI3Kbeta in PTEN-deficient human ZR-75-1 cells assessed as decreas... 28106991
PI3-kinase p110-delta/p85-alpha IC50 = 5.3 nM 8.28 Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as subst... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 5.4 nM 8.27 Inhibition of PI3Kbeta in PTEN-deficient human PC3 cells assessed as decrease in... 28106991
Unchecked EC50 = 5.6 nM 8.25 Inhibition of PI3Kbeta mutant in PTEN-deficient human A498 cells assessed decrea... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 5.7 nM 8.24 Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-415 cells assessed as decr... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 7.3 nM 8.14 Inhibition of PI3Kbeta in PTEN-deficient human LNCaP cells assessed as decrease ... 28106991
PI3K p110 beta/p85 alpha IC50 = 7.8 nM 8.11 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 20.0 nM 7.7 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 850.0 nM 6.07 Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as subst... 28106991

Literature References

PubMed DOI Target Context # Activities
28106991 10.1021/acs.jmedchem.6b01821 Unchecked 6
28106991 10.1021/acs.jmedchem.6b01821 Rattus norvegicus 6
28106991 10.1021/acs.jmedchem.6b01821 LNCaP 5
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 5
28106991 10.1021/acs.jmedchem.6b01821 Canis familiaris 5
28106991 10.1021/acs.jmedchem.6b01821 Cynomolgus monkey 5
28106991 10.1021/acs.jmedchem.6b01821 Plasma 4
28106991 10.1021/acs.jmedchem.6b01821 Rhesus monkey 4
28106991 10.1021/acs.jmedchem.6b01821 Mus musculus 2
28106991 10.1021/acs.jmedchem.6b01821 ADMET 2
28106991 10.1021/acs.jmedchem.6b01821 A498 1
28106991 10.1021/acs.jmedchem.6b01821 ZR-75-1 1
28106991 10.1021/acs.jmedchem.6b01821 MDA-MB-415 1
28106991 10.1021/acs.jmedchem.6b01821 PC-3 1
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-delta/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3K p110 beta/p85 alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-alpha/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine