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Compound Detail

CHEMBL84136

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CCNC[C@H](O)CNCCCNC[C@@H](O)CNCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84136
Phase Preclinical
Structure Type MOL
InChI Key MSUHRUKJQOUHEH-LSDHHAIUSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
-1.11
ALogP
6
HBA
6
HBD
88.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H34N4O2
MW 302.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 6.01
Ki 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.01 5.68 970.0 2
L1210
CHEMBL386
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 970.0 nM 6.01 Inhibitory concentration of compound against the growth of the L1210 cell line a... 11448227
L1210 IC50 = 4500.0 nM 5.35 Inhibitory concentration of compound against the growth of the L1210 cell line a... 11448227
L1210 Ki = 40000.0 nM 4.4 Inhibition of transport of [3H]-spermidine by L1210 cells 11448227

Literature References

PubMed DOI Target Context # Activities
11448227 10.1021/jm000532q L1210 11
11448227 10.1021/jm000532q Unchecked 7
11448227 10.1021/jm000532q Ornithine decarboxylase 1
11448227 10.1021/jm000532q Spermidine/spermine N(1)-acetyltransferase (SAT) 1

Data from ChEMBL 36 via Core Engine