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Compound Detail

CHEMBL125698

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CN(C)CCNCc1ccc(CNCCN(C)C)c2cc3ccccc3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125698
Phase Preclinical
Structure Type MOL
InChI Key NPLRLEHJZRYZPD-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
3.30
ALogP
4
HBA
2
HBD
30.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N4
MW 378.56
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.55 5.315 2800.0 2
RPMI-8226
CHEMBL614882
 IC50 5.4 5.28 4000.0 2
A549
CHEMBL392
 IC50 5.09 5.09 8100.0 1
WiDr
CHEMBL614647
 IC50 4.77 4.77 17000.0 1
SW480
CHEMBL612544
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2800.0 nM 5.55 Compound was tested for potency against multidrug-resistant murine leukemia L121... 9371238
RPMI-8226 IC50 = 4000.0 nM 5.4 Compound was tested for potency against human myeloma 8226 cells (40 fold resist... 9371238
RPMI-8226 IC50 = 7000.0 nM 5.16 Compound was tested for potency against human myeloma 8226 cells using MTT assay... 9371238
A549 IC50 = 8100.0 nM 5.09 Compound was tested for potency against human lung A549 cells using sulforhodami... 9371238
L1210 IC50 = 8300.0 nM 5.08 Compound was tested for potency against multi drug resistant murine leukemia L12... 9371238
WiDr IC50 = 17000.0 nM 4.77 Compound was tested for potency against human colon carcinoma WiDr cells in a su... 9371238
SW480 IC50 = 19000.0 nM 4.72 Compound was tested for potency against human colon carcinoma SW 480 cells in a ... 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