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Compound Detail

CHEMBL2058028

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CN1CCCN(c2c3cc(Cl)ccc3nc3c2c2ccccc2n3C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058028
Phase Preclinical
Structure Type MOL
InChI Key BMOVADJLKMAVPB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
4.68
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN4
MW 378.91
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.11 6.11 773.0 1
HCT-116
CHEMBL394
 IC50 5.1 5.1 8000.0 1
A549
CHEMBL392
 IC50 4.95 4.95 11240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 773.0 nM 6.11 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 22748378
HCT-116 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 22748378
A549 IC50 = 11240.0 nM 4.95 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 22748378

Literature References

PubMed DOI Target Context # Activities
22748378 10.1016/j.bmc.2012.05.054 MV4-11 1
22748378 10.1016/j.bmc.2012.05.054 A549 1
22748378 10.1016/j.bmc.2012.05.054 HCT-116 1
22748378 10.1016/j.bmc.2012.05.054 BALB/3T3 1

Data from ChEMBL 36 via Core Engine