Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2152253

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152253
Phase Preclinical
Structure Type MOL
InChI Key LFOKRWIYRIYGNF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
2.99
ALogP
6
HBA
3
HBD
127.1
PSA (Ų)
0.55
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 C19H17ClFN5O3S
MW 449.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

IC50 10 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.47 6.925 34.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.47 6.78 34.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.47 6.47 342.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.39 6.39 410.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.94 5.94 1148.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.75 5.75 1781.0 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 5.74 5.74 1814.0 1
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase
CHEMBL3885566
 IC50 5.69 5.69 2043.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12043.82 ng.hr.mL-1 Rattus norvegicus
Cmax 9100.0 nM Rattus norvegicus
F 66.2 % Rattus norvegicus
F 66.2 % Rattus norvegicus
T1/2 2.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 34.0 nM 7.47 Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP c... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 34.0 nM 7.47 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 342.0 nM 6.47 Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha asses... 22548342
Epidermal growth factor receptor IC50 = 410.0 nM 6.39 Inhibition of EGFR 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 415.0 nM 6.38 Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 805.0 nM 6.09 Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells ... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1148.0 nM 5.94 Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assess... 22548342
Serine/threonine-protein kinase mTOR IC50 = 1781.0 nM 5.75 Inhibition of mTOR 22548342
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1814.0 nM 5.74 Inhibition of CRAF1 22548342
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase IC50 = 2043.0 nM 5.69 Inhibition of cRAF/MEK1/ERK2 22548342

Literature References

PubMed DOI Target Context # Activities
22548342 10.1021/jm300403a Unchecked 6
22548342 10.1021/jm300403a Rattus norvegicus 4
22924688 10.1021/jm300847w Unchecked 3
22548342 10.1021/jm300403a Plasma 3
22548342 10.1021/jm300403a Mus musculus 2
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
22548342 10.1021/jm300403a Hepatocyte growth factor receptor 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548342 10.1021/jm300403a Receptor-type tyrosine-protein kinase FLT3 1
22548342 10.1021/jm300403a Fibroblast growth factor receptor 1 1
22548342 10.1021/jm300403a Epidermal growth factor receptor 1
22548342 10.1021/jm300403a Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase 1
22548342 10.1021/jm300403a RAF proto-oncogene serine/threonine-protein kinase 1
22548342 10.1021/jm300403a Cyclin-dependent kinase 1/cyclin B1 1
22548342 10.1021/jm300403a Cell division cycle 7-related protein kinase 1
22548342 10.1021/jm300403a Aurora kinase B 1
22548342 10.1021/jm300403a RAC-alpha serine/threonine-protein kinase 1
22548342 10.1021/jm300403a MDCK 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine