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Compound Detail

CHEMBL186480

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Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN3CCCC3)ncn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186480
Phase Preclinical
Structure Type MOL
InChI Key CMAJPQYJCUHMEK-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
4.40
ALogP
8
HBA
3
HBD
95.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN7OS
MW 457.99
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.06

Activity Summary

IC50 2 meas. best 9.4
Ki 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.22 10.22 0.1 1
Unchecked
CHEMBL612545
 IC50 9.4 8.56 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.06 nM 10.22 In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express... 15546730
Unchecked IC50 = 0.4 nM 9.4 In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express... 15546730
Unchecked IC50 = 19.0 nM 7.72 In vivo inhibitory activity against proliferation of normal human peripheral blo... 15546730

Literature References

PubMed DOI Target Context # Activities
15546730 10.1016/j.bmcl.2004.09.093 Unchecked 3

Data from ChEMBL 36 via Core Engine