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Compound Detail

CHEMBL472999

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Cl.NCCCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472999
Phase Preclinical
Structure Type MOL
InChI Key DCOCFULJXFEYHE-UHFFFAOYSA-N
Parent Compound CHEMBL1186625
Active Moiety CHEMBL1186625
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.52
ALogP
5
HBA
3
HBD
87.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33ClN4O2
MW 433.00
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.27 5.27 5360.0 1
K562
CHEMBL385
 IC50 5.04 5.04 9080.0 1
CHO
CHEMBL613853
 IC50 5.04 5.04 9090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 5360.0 nM 5.27 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay 18423800
K562 IC50 = 9080.0 nM 5.04 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 18423800
CHO IC50 = 9090.0 nM 5.04 Cytotoxicity against CHO cells after 48 hrs by MTT assay 18423800

Literature References

PubMed DOI Target Context # Activities
18423800 10.1016/j.ejmech.2008.02.044 K562 1
18423800 10.1016/j.ejmech.2008.02.044 CHO 1
18423800 10.1016/j.ejmech.2008.02.044 B16 1

Data from ChEMBL 36 via Core Engine