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Compound Detail

CHEMBL4438486

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C[C@H](c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438486
Phase Preclinical
Structure Type MOL
InChI Key QJNUHHSEZLOTIY-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
5.33
ALogP
3
HBA
2
HBD
56.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN2O2
MW 392.89
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
 IC50 7.58 7.58 26.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lymphokine-activated killer T-cell-originated protein kinase IC50 = 26.13 nM 7.58 Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm... 30453248

Literature References

PubMed DOI Target Context # Activities
30453248 10.1016/j.ejmech.2018.11.007 Lymphokine-activated killer T-cell-originated protein kinase 1
30453248 10.1016/j.ejmech.2018.11.007 A549 1
30453248 10.1016/j.ejmech.2018.11.007 HCT-116 1
30453248 10.1016/j.ejmech.2018.11.007 HCT-15 1

Data from ChEMBL 36 via Core Engine