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Compound Detail

CHEMBL125332

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CN(C)CCNC(=O)c1ccc(C(=O)NCCN(C)C)c2cc3ccccc3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125332
Phase Preclinical
Structure Type MOL
InChI Key JBPLQYKEMMHUQZ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.58
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.56
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 C24H30N4O2
MW 406.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.15 6.15 710.0 1
WiDr
CHEMBL614647
 IC50 5.85 5.85 1400.0 1
SW480
CHEMBL612544
 IC50 5.5 5.5 3200.0 1
RPMI-8226
CHEMBL614882
 IC50 5.48 5.39 3300.0 2
L1210
CHEMBL386
 IC50 5.38 4.96 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 710.0 nM 6.15 Compound was tested for potency against human lung A549 cells using sulforhodami... 9371238
WiDr IC50 = 1400.0 nM 5.85 Compound was tested for potency against human colon carcinoma WiDr cells in a su... 9371238
SW480 IC50 = 3200.0 nM 5.5 Compound was tested for potency against human colon carcinoma SW 480 cells in a ... 9371238
RPMI-8226 IC50 = 3300.0 nM 5.48 Compound was tested for potency against human myeloma 8226 cells using MTT assay... 9371238
L1210 IC50 = 4200.0 nM 5.38 Compound was tested for potency against multidrug-resistant murine leukemia L121... 9371238
RPMI-8226 IC50 = 5000.0 nM 5.3 Compound was tested for potency against human myeloma 8226 cells (40 fold resist... 9371238
L1210 IC50 = 29000.0 nM 4.54 Compound was tested for potency against multi drug resistant murine leukemia L12... 9371238

Literature References

PubMed DOI Target Context # Activities
9371238 10.1021/jm970308+ RPMI-8226 2
9371238 10.1021/jm970308+ L1210 2
9371238 10.1021/jm970308+ SW480 1
9371238 10.1021/jm970308+ WiDr 1
9371238 10.1021/jm970308+ A549 1

Data from ChEMBL 36 via Core Engine