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Compound Detail

CHEMBL3805348

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C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805348
Phase Preclinical
Structure Type MOL
InChI Key YPMWYFVHFHAVSY-LBPRGKRZSA-N
6
Targets
14
Activities
1
Assay Types
28
PK Parameters
14
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
3.88
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.46
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 5
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 14 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.1 9.034 0.8 5
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.92 7.8433 12.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 7.41 7.41 39.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.11 7.11 77.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.57 6.57 270.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1901.26 ng.hr.mL-1 Mus musculus
AUC 137.06 ng.hr.mL-1 Mus musculus
AUC 1157.47 ng.hr.mL-1 Rattus norvegicus
AUC 2937.56 ng.hr.mL-1 Rattus norvegicus
AUC 785.58 ng.hr.mL-1 Canis lupus familiaris
AUC 10968.83 ng.hr.mL-1 Canis lupus familiaris
CL 87.5 mL.min-1.kg-1 Mus musculus
CL 30.5 mL.min-1.kg-1 Rattus norvegicus
CL 2.4 mL.min-1.kg-1 Canis lupus familiaris
Cmax 13340.0 nM Mus musculus
Cmax 930.0 nM Mus musculus
Cmax 3640.0 nM Rattus norvegicus
Cmax 1880.0 nM Rattus norvegicus
Cmax 1200.0 nM Canis lupus familiaris
Cmax 5680.0 nM Canis lupus familiaris
F 7.0 % Mus musculus
F 57.0 % Rattus norvegicus
F 40.0 % Canis lupus familiaris
T1/2 0.22 hr Mus musculus
T1/2 0.73 hr Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
T1/2 7.03 hr Canis lupus familiaris
T1/2 3.15 hr Canis lupus familiaris
Tmax 0.083 hr Mus musculus
Tmax 0.083 hr Mus musculus
Tmax 0.083 hr Rattus norvegicus
Tmax 1.2 hr Rattus norvegicus
Tmax 1.33 hr Canis lupus familiaris

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 = 0.8 nM 9.1 Inhibition of PI3Kdelta (unknown origin) 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.8 nM 9.1 Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.9 nM 9.05 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ... 33297683
PI3-kinase p110-delta/p85-alpha IC50 = 1.0 nM 9.0 Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as fo... 26980109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.0 nM 9.0 TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate m... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.2 nM 8.92 Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kgamma (unknown origin) 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 20.5 nM 7.69 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 39.0 nM 7.41 Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosph... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 77.0 nM 7.11 Inhibition of PI3Kbeta (unknown origin) 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 77.0 nM 7.11 Inhibition of PI3Kbeta (unknown origin) after 60 mins using fluorescein-labeled ... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 270.0 nM 6.57 Inhibition of PI3Kalpha (unknown origin) 28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 270.0 nM 6.57 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28209465

Literature References

PubMed DOI Target Context # Activities
33297683 10.1021/acs.jmedchem.0c01264 ADMET 30
26980109 10.1021/acs.jmedchem.6b00213 Unchecked 3
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
26980109 10.1021/acs.jmedchem.6b00213 PI3-kinase p110-delta/p85-alpha 1
28541707 10.1021/acs.jmedchem.7b00618 Unchecked 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28541707 10.1021/acs.jmedchem.7b00618 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine