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Compound Detail

CHEMBL1165748

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CN1CCN(CCNC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165748
Phase Preclinical
Structure Type MOL
InChI Key KLIHSZJGYZREBH-MRCUWXFGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
1.64
ALogP
6
HBA
3
HBD
93.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3
MW 431.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Antiproliferative activity against human LXFL 529L cells after 3 days by sulforh... 20488718

Literature References

PubMed DOI Target Context # Activities
20488718 10.1016/j.bmc.2010.04.066 No relevant target 1
20488718 10.1016/j.bmc.2010.04.066 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine