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Compound Detail

CHEMBL4101102

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Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101102
Phase Preclinical
Structure Type MOL
InChI Key DFVUHSDKNGVARV-AWEZNQCLSA-N
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
2.93
ALogP
9
HBA
4
HBD
153.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N9O
MW 458.31
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 8.28
EC50 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.28 8.28 5.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.12 8.12 7.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.1 8.1 7.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.97 5.97 1074.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.38 5.38 4150.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.667 mL.min-1.kg-1 Rattus norvegicus
F 42.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 5.2 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 = 7.6 nM 8.12 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3K p110 beta/p85 alpha IC50 = 7.9 nM 8.1 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 1074.0 nM 5.97 Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as subst... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4150.0 nM 5.38 Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 m... 28106991

Literature References

PubMed DOI Target Context # Activities
28106991 10.1021/acs.jmedchem.6b01821 ADMET 3
28106991 10.1021/acs.jmedchem.6b01821 Rattus norvegicus 3
28106991 10.1021/acs.jmedchem.6b01821 Unchecked 2
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-alpha/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3K p110 beta/p85 alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-delta/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine