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Compound Detail

CHEMBL4059848

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CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059848
Phase Preclinical
Structure Type MOL
InChI Key KSAKMNJFOKNIAA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
114.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N8O2
MW 526.52
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.16

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 7.99 3.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2158.73 ng.hr.mL-1 Mus musculus
Cmax 1800.0 nM Mus musculus
Fu 0.3 - Homo sapiens
Fu 0.31 - Rattus norvegicus
Fu 0.32 - Mus musculus
Fu 0.26 - Rattus norvegicus
T1/2 0.95 hr Homo sapiens
T1/2 0.5167 hr Rattus norvegicus
T1/2 0.4333 hr Mus musculus

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 = 3.0 nM 8.52 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs ... 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 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 = 3.0 nM 8.52 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 = 58.0 nM 7.24 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 = 71.0 nM 7.15 Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/a... 28541707
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17000.0 nM 4.77 Inhibition of human ERG by patch clamp assay 28541707

Literature References

PubMed DOI Target Context # Activities
28541707 10.1021/acs.jmedchem.7b00618 Liver 6
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 4
28541707 10.1021/acs.jmedchem.7b00618 Voltage-gated inwardly rectifying potassium channel KCNH2 4
28541707 10.1021/acs.jmedchem.7b00618 Oryctolagus cuniculus 3
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28541707 10.1021/acs.jmedchem.7b00618 Serum 3
28541707 10.1021/acs.jmedchem.7b00618 Mus musculus 2
28541707 10.1021/acs.jmedchem.7b00618 ADMET 2
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2C9 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2C19 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 2C8 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 2B6 1
28541707 10.1021/acs.jmedchem.7b00618 Brain 1
28541707 10.1021/acs.jmedchem.7b00618 Cytochrome P450 1A2 1
28541707 10.1021/acs.jmedchem.7b00618 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine