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Compound Detail

CHEMBL47876

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NCCCN(CCCN)CCCCN(CCCN)CCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47876
Phase Preclinical
Structure Type MOL
InChI Key LYBWJVKFJAIODE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
-0.23
ALogP
6
HBA
4
HBD
110.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H40N6
MW 316.54
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.21

Activity Summary

Ki 4 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 Ki 6.28 5.7033 520.0 3
ZR-75-1
CHEMBL614393
 Ki 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D Ki = 520.0 nM 6.28 Inhibition of [3H]putrescine transport by the compound was evaluated in T-47D hu... 10397506
ZR-75-1 Ki = 560.0 nM 6.25 Inhibition of [3H]spermine transport by the compound was evaluated in ZR-75-1 hu... 10397506
T47D Ki = 2400.0 nM 5.62 Inhibition of [3H]spermidine transport by the compound was evaluated in T-47D hu... 10397506
T47D Ki = 6200.0 nM 5.21 Inhibition of [3H]spermine transport by the compound was evaluated in T-47D huma... 10397506

Literature References

PubMed DOI Target Context # Activities
10397506 10.1016/s0960-894x(99)00262-0 T47D 3
10397506 10.1016/s0960-894x(99)00262-0 ZR-75-1 1

Data from ChEMBL 36 via Core Engine