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Compound Detail

CHEMBL3884569

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C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884569
Phase Preclinical
Structure Type MOL
InChI Key YEUSGXFRXSLYPA-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

465.0
MW (Da)
4.46
ALogP
8
HBA
2
HBD
82.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O2
MW 464.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 8.48 8.48 3.3 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.8 7.8 16.0 1
BaF3
CHEMBL614524
 IC50 7.36 6.75 44.0 3
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 6.56 6.56 277.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.095 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 7 IC50 = 3.3 nM 8.48 Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 IC50 = 3.3 nM 8.48 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 16.0 nM 7.8 Inhibition of full length recombinant human His-tagged MEK1 expressed in baculov... 28011204
BaF3 IC50 = 44.0 nM 7.36 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 234.0 nM 6.63 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
Mitogen-activated protein kinase 1 IC50 = 277.0 nM 6.56 Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escheri... 28011204
BaF3 IC50 = 555.0 nM 6.26 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940

Literature References

PubMed DOI Target Context # Activities
28038940 10.1016/j.bmc.2016.11.034 BaF3 3
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase kinase kinase 7 1
28011204 10.1016/j.bmc.2016.11.035 Dual specificity mitogen-activated protein kinase kinase 1 1
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase 1 1
28011204 10.1016/j.bmc.2016.11.035 ADMET 1
28038940 10.1016/j.bmc.2016.11.034 Mitogen-activated protein kinase kinase kinase 7 1

Data from ChEMBL 36 via Core Engine