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

CHEMBL3819302

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
O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819302
Phase Preclinical
Structure Type MOL
InChI Key RXVJKLFGWMBSIF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

982.8
MW (Da)
5.28
ALogP
15
HBA
2
HBD
153.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H44F5IN10O6
MW 982.75
Aromatic Rings 5
Heavy Atoms 62
NP-Likeness -1.50

Activity Summary

IC50 10 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 10.82 7.8733 0.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.74 6.74 182.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.72 6.72 191.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.72 6.72 191.0 1
Unchecked
CHEMBL612545
 IC50 6.72 6.72 191.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.03 6.03 942.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.39 5.39 4073.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.24 5.24 5803.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 0.015 nM 10.82 Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphoryl... 26943489
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 182.0 nM 6.74 Inhibition of PI3Kdelta (unknown origin) 34894440
Unchecked IC50 = 191.0 nM 6.72 Inhibition of PI3K (unknown origin) assessed as reduction in lipid kinase activi... 26943489
PI3-kinase p110-alpha/p85-alpha IC50 = 191.0 nM 6.72 Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha e... 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 191.0 nM 6.72 Inhibition of PI3Kalpha (unknown origin) 38183777
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 398.0 nM 6.4 Inhibition of recombinant human GST-tagged MEK1 expressed in baculovirus infecte... 28835793
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 398.0 nM 6.4 Inhibition of human MEK1 38183777
PI3-kinase p110-delta/p85-alpha IC50 = 942.0 nM 6.03 Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4073.0 nM 5.39 Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5803.0 nM 5.24 Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed ... 28835793

Literature References

PubMed DOI Target Context # Activities
26943489 10.1021/acs.jmedchem.5b01655 Mus musculus 4
26943489 10.1021/acs.jmedchem.5b01655 Unchecked 3
26943489 10.1021/acs.jmedchem.5b01655 Dual specificity mitogen-activated protein kinase kinase 1 3
28835793 10.1021/acsmedchemlett.7b00111 A-375 2
28835793 10.1021/acsmedchemlett.7b00111 Dual specificity mitogen-activated protein kinase kinase 1 2
26943489 10.1021/acs.jmedchem.5b01655 A549 1
26943489 10.1021/acs.jmedchem.5b01655 NON-PROTEIN TARGET 1
28835793 10.1021/acsmedchemlett.7b00111 Unchecked 1
28835793 10.1021/acsmedchemlett.7b00111 PI3-kinase p110-delta/p85-alpha 1
28835793 10.1021/acsmedchemlett.7b00111 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835793 10.1021/acsmedchemlett.7b00111 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28835793 10.1021/acsmedchemlett.7b00111 PI3-kinase p110-alpha/p85-alpha 1
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38183777 10.1016/j.ejmech.2023.116109 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine