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Compound Detail

CHEMBL332153

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

Basic Information

ChEMBL ID CHEMBL332153
Phase Preclinical
Structure Type MOL
InChI Key IOENVJONXUEJNL-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
4.54
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrN2
MW 371.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 5.4 5.16 4000.0 2
WiDr
CHEMBL614647
 IC50 4.82 4.82 15000.0 1
L1210
CHEMBL386
 IC50 4.28 4.28 52000.0 1
A549
CHEMBL392
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 12000.0 nM 4.92 Compound was tested for potency against human myeloma 8226 cells using MTT assay... 9371238
WiDr IC50 = 15000.0 nM 4.82 Compound was tested for potency against human colon carcinoma WiDr cells in a su... 9371238
L1210 IC50 = 52000.0 nM 4.28 Compound was tested for potency against multidrug-resistant murine leukemia L121... 9371238
A549 IC50 = 91000.0 nM 4.04 Compound was tested for potency against human lung A549 cells using sulforhodami... 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