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Compound Detail

CHEMBL3805137

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805137
Phase Preclinical
Structure Type MOL
InChI Key UUBRXVROYUUZMP-LBPRGKRZSA-N
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
3.46
ALogP
8
HBA
2
HBD
122.5
PSA (Ų)
0.52
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 C21H16ClN7O
MW 417.86
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 6 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.47 9.435 0.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.4 9.4 0.4 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.27 7.27 54.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.81 6.81 154.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.69 5.69 2025.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
CL 14.67 mL.min-1.kg-1 Homo sapiens
CL 1.5 mL.min-1.kg-1 Homo sapiens
CL 3.333 mL.min-1.kg-1 Rattus norvegicus
CL 1.667 mL.min-1.kg-1 Homo sapiens
T1/2 2.6 hr 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 = 0.34 nM 9.47 Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as subst... 28106991
PI3-kinase p110-delta/p85-alpha IC50 = 0.4 nM 9.4 Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as fo... 26980109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.4 nM 9.4 TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate m... -
PI3K p110 beta/p85 alpha IC50 = 54.0 nM 7.27 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 154.0 nM 6.81 Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 m... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 2025.0 nM 5.69 Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as subst... 28106991

Literature References

PubMed DOI Target Context # Activities
26980109 10.1021/acs.jmedchem.6b00213 Unchecked 3
26980109 10.1021/acs.jmedchem.6b00213 Rattus norvegicus 3
26980109 10.1021/acs.jmedchem.6b00213 Hepatocyte 2
26980109 10.1021/acs.jmedchem.6b00213 Liver microsome 2
26980109 10.1021/acs.jmedchem.6b00213 PI3-kinase p110-delta/p85-alpha 1
26980109 10.1021/acs.jmedchem.6b00213 Aldehyde oxidase 1
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

Data from ChEMBL 36 via Core Engine