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Compound Detail

CHEMBL464239

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O=C(NOCCO)c1cc(/C=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464239
Phase Preclinical
Structure Type MOL
InChI Key RBOKFZBJOFLWJD-NUGSKGIGSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

539.2
MW (Da)
2.45
ALogP
7
HBA
4
HBD
112.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3IN3O5
MW 539.25
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
QG-56
CHEMBL612268
 IC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.95 hr Mus musculus
T1/2 1.083 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 80.0 nM 7.1 Cytotoxicity against human HT-29 cells after 4 days 21316218
Unchecked IC50 = 100.0 nM 7.0 Inhibition of MEK after 30 mins 21316218
QG-56 IC50 = 160.0 nM 6.8 Cytotoxicity against human QG56 cells after 4 days 21316218

Literature References

PubMed DOI Target Context # Activities
19019675 10.1016/j.bmcl.2008.10.108 Unchecked 4
21316218 10.1016/j.bmcl.2011.01.062 HT-29 2
19019675 10.1016/j.bmcl.2008.10.108 Serine/threonine-protein kinase Sgk1 1
19019675 10.1016/j.bmcl.2008.10.108 Serine/threonine-protein kinase PAK 4 1
19019675 10.1016/j.bmcl.2008.10.108 Ephrin type-A receptor 2 1
19019675 10.1016/j.bmcl.2008.10.108 High affinity nerve growth factor receptor 1
19019675 10.1016/j.bmcl.2008.10.108 MAP kinase-activated protein kinase 2 1
19019675 10.1016/j.bmcl.2008.10.108 Aurora kinase A 1
21316218 10.1016/j.bmcl.2011.01.062 Unchecked 1
21316218 10.1016/j.bmcl.2011.01.062 QG-56 1
21316218 10.1016/j.bmcl.2011.01.062 No relevant target 1
21316218 10.1016/j.bmcl.2011.01.062 ADMET 1
21316218 10.1016/j.bmcl.2011.01.062 Liver microsomes 1
21316218 10.1016/j.bmcl.2011.01.062 Mus musculus 1

Data from ChEMBL 36 via Core Engine