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Compound Detail

CHEMBL3805228

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Cn1ncc(Cl)c1-c1cc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)oc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805228
Phase Preclinical
Structure Type MOL
InChI Key RCHUICFLEWDCEV-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.2
MW (Da)
5.30
ALogP
5
HBA
2
HBD
72.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18Cl4N4O2
MW 488.20
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 5 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.4 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.21 7.21 61.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.06 7760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.44 nM 7.52 Inhibition of Akt in human PTEN-null LNCAP cells assessed as suppression in PRAS... 27089211
RAC-alpha serine/threonine-protein kinase IC50 = 61.0 nM 7.21 Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide ... 27089211
RAC-alpha serine/threonine-protein kinase IC50 = 61.0 nM 7.21 Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio... 31298542
NON-PROTEIN TARGET IC50 = 7760.0 nM 5.11 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 27089211
NON-PROTEIN TARGET IC50 = 9760.0 nM 5.01 Antiproliferative activity against human OVCAR8 cells after 72 hrs by SRB assay 27089211

Literature References

PubMed DOI Target Context # Activities
27089211 10.1016/j.ejmech.2016.03.074 Unchecked 8
27089211 10.1016/j.ejmech.2016.03.074 ADMET 3
27089211 10.1016/j.ejmech.2016.03.074 Serine/threonine-protein kinase Sgk1 2
27089211 10.1016/j.ejmech.2016.03.074 cGMP-dependent protein kinase 1 2
27089211 10.1016/j.ejmech.2016.03.074 Testis-specific serine/threonine-protein kinase 1 2
27089211 10.1016/j.ejmech.2016.03.074 Tyrosine-protein kinase ABL1 2
27089211 10.1016/j.ejmech.2016.03.074 RAC-alpha serine/threonine-protein kinase 2
27089211 10.1016/j.ejmech.2016.03.074 ALK tyrosine kinase receptor 2
27089211 10.1016/j.ejmech.2016.03.074 Serine/threonine-protein kinase Chk1 2
27089211 10.1016/j.ejmech.2016.03.074 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27089211 10.1016/j.ejmech.2016.03.074 Mitogen-activated protein kinase 9 2
27089211 10.1016/j.ejmech.2016.03.074 NON-PROTEIN TARGET 2
27089211 10.1016/j.ejmech.2016.03.074 3-phosphoinositide-dependent protein kinase 1 2
27089211 10.1016/j.ejmech.2016.03.074 Ribosomal protein S6 kinase alpha-5 2
27089211 10.1016/j.ejmech.2016.03.074 CDK2/Cyclin A2 1
27089211 10.1016/j.ejmech.2016.03.074 Aurora kinase A 1
27089211 10.1016/j.ejmech.2016.03.074 RAC-beta serine/threonine-protein kinase 1
31298542 10.1021/acs.jmedchem.9b00891 RAC-alpha serine/threonine-protein kinase 1
27089211 10.1016/j.ejmech.2016.03.074 Ribosomal protein S6 kinase alpha-1 1
27089211 10.1016/j.ejmech.2016.03.074 Ribosomal protein S6 kinase beta-1 1

Data from ChEMBL 36 via Core Engine