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Compound Detail

CHEMBL4064666

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CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064666
Phase Preclinical
Structure Type MOL
InChI Key ZDXIDBRGTYDHBQ-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
26
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
2.84
ALogP
7
HBA
1
HBD
120.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F3N7O2
MW 471.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

IC50 13 meas. best 8.77
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.77 8.218 1.7 5
Mus musculus
CHEMBL375
 EC50 8.7 8.35 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 8.29 8.29 5.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.39 7.08 41.0 2
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.18 7.18 66.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.43 6.175 370.0 2
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.16 6.16 700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8014.48 ng.hr.mL-1 Mus musculus
AUC 5657.28 ng.hr.mL-1 Mus musculus
AUC 25457.76 ng.hr.mL-1 Rattus norvegicus
AUC 42429.6 ng.hr.mL-1 Canis lupus familiaris
CL 17.0 mL.min-1.kg-1 Mus musculus
CL 2.3 mL.min-1.kg-1 Rattus norvegicus
CL 0.24 mL.min-1.kg-1 Canis lupus familiaris
CL 4.6 mL.min-1.kg-1 Macaca mulatta
Cmax 8200.0 nM Mus musculus
Cmax 5900.0 nM Mus musculus
Cmax 14000.0 nM Rattus norvegicus
Cmax 6300.0 nM Canis lupus familiaris
F 94.0 % Mus musculus
F 71.0 % Rattus norvegicus
F 75.0 % Canis lupus familiaris
Fu 0.16 - Homo sapiens
Fu 0.11 - Rattus norvegicus
Fu 0.14 - Mus musculus
Fu 0.09 - Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 1.117 hr Rattus norvegicus
T1/2 1.2 hr Mus musculus
T1/2 4.9 hr Mus musculus
T1/2 3.5 hr Rattus norvegicus
T1/2 29.0 hr Canis lupus familiaris
T1/2 10.0 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 delta isoform IC50 = 1.7 nM 8.77 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs ... 28541707
Mus musculus EC50 = 2.0 nM 8.7 Ex vivo inhibition of PI3Kdelta in po dosed Balb/c mouse assessed as reduction i... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.1 nM 8.29 Inhibition of PI3Kdelta in mouse whole blood 28541707
Mus musculus EC50 = 10.0 nM 8.0 Antiarthritic activity in DBA/1 mouse model of collagen-induced arthritis inflam... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 35.0 nM 7.46 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-m... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 35.0 nM 7.46 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/a... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 41.0 nM 7.39 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28541707
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 66.0 nM 7.18 Inhibition of MNK1 (unknown origin) after 60 mins using fluorescein-labeled kina... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 170.0 nM 6.77 Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate after 30 min... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 370.0 nM 6.43 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28541707
Unchecked IC50 = 510.0 nM 6.29 Inhibition of MLCK (unknown origin) after 60 mins using fluorescein-labeled kina... 28541707
Dual specificity protein kinase CLK4 IC50 = 700.0 nM 6.16 Inhibition of CLK4 (unknown origin) after 60 mins using fluorescein-labeled kina... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate after 30 min... 28541707

Literature References

PubMed DOI Target Context # Activities
28541707 10.1021/acs.jmedchem.7b00618 Mus musculus 33
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 9
28541707 10.1021/acs.jmedchem.7b00618 Oryctolagus cuniculus 9
28541707 10.1021/acs.jmedchem.7b00618 Rattus norvegicus 6
28541707 10.1021/acs.jmedchem.7b00618 Canis familiaris 6
28541707 10.1021/acs.jmedchem.7b00618 Liver 6
28541707 10.1021/acs.jmedchem.7b00618 Plasma 6
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 5
28541707 10.1021/acs.jmedchem.7b00618 Rhesus monkey 3
28541707 10.1021/acs.jmedchem.7b00618 Serum 3
28541707 10.1021/acs.jmedchem.7b00618 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
28541707 10.1021/acs.jmedchem.7b00618 ADMET 2
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2C8 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2C9 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2D6 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 3A4 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 1A2 1
28541707 10.1021/acs.jmedchem.7b00618 Brain 1

Data from ChEMBL 36 via Core Engine