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Compound Detail

CHEMBL3216402

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CN(C)CCNC(=O)c1cccc2cc3c(Cl)cccc3nc12.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3216402
Phase Preclinical
Structure Type MOL
InChI Key BMKSMLRCZKMARF-UHFFFAOYSA-N
Parent Compound CHEMBL291690
Active Moiety CHEMBL291690
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.33
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.75
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 C18H21Cl4N3O
MW 437.20
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.8 6.8 160.0 1
HCT-8
CHEMBL613510
 IC50 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 160.0 nM 6.8 Inhibition murine leukemia L1210 cell growth in culture 3560161
HCT-8 IC50 = 790.0 nM 6.1 Inhibition of human colon tumor (HCT-8) cell growth in culture 3560161

Literature References

PubMed DOI Target Context # Activities
3560161 10.1021/jm00387a014 Nucleic Acid 2
3560161 10.1021/jm00387a014 No relevant target 1
3560161 10.1021/jm00387a014 L1210 1
3560161 10.1021/jm00387a014 HCT-8 1
3560161 10.1021/jm00387a014 P388 1
3560161 10.1021/jm00387a014 Lewis lung carcinoma cell line 1
3560161 10.1021/jm00387a014 Unchecked 1

Data from ChEMBL 36 via Core Engine