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Compound Detail

CHEMBL366024

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NCCCCNCCCCN1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366024
Phase Preclinical
Structure Type MOL
InChI Key RQTMTFXTYWIMMB-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.6
MW (Da)
5.09
ALogP
3
HBA
2
HBD
41.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H47N3
MW 353.64
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.42

Activity Summary

IC50 3 meas. best 4.73
Ki 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 Ki 5.21 5.21 6200.0 1
L1210
CHEMBL386
 IC50 4.73 4.73 18500.0 1
CHO-MG
CHEMBL614558
 IC50 4.55 4.55 28200.0 1
CHO
CHEMBL613853
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 Ki = 6200.0 nM 5.21 Affinity for cellular polyamine transporter system as inhibition [14C]spermidine... 15916435
L1210 IC50 = 18500.0 nM 4.73 Inhibition of murine L1210 leukemia cell proliferation, high polyamine transport... 15916435
CHO-MG IC50 = 28200.0 nM 4.55 Inhibition of MGBG-resistant CHO-MG cell proliferation, no polyamine transporter... 15916435
CHO IC50 = 30000.0 nM 4.52 Inhibition of chinese hamster ovary cell proliferation, high polyamine transport... 15916435

Literature References

PubMed DOI Target Context # Activities
15916435 10.1021/jm0491288 L1210 2
15916435 10.1021/jm0491288 CHO-MG 2
15916435 10.1021/jm0491288 CHO 1

Data from ChEMBL 36 via Core Engine