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Compound Detail

CHEMBL310220

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CCC(CCNC)CCNCCCCNCCC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310220
Phase Preclinical
Structure Type MOL
InChI Key XPCMNUGZLSJWCU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

326.6
MW (Da)
2.36
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H42N4
MW 326.57
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 6.52
Ki 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.52 6.52 300.0 1
L1210
CHEMBL386
 Ki 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 300.0 nM 6.52 Inhibitory concentration against L1210 cells on 96 hr incubation. 7608892
L1210 Ki = 18100.0 nM 4.74 Concentration inhibiting radiolabeled spermidine transport in L1210 cells. 7608892

Literature References

PubMed DOI Target Context # Activities
7608892 10.1021/jm00013a003 L1210 6
7608892 10.1021/jm00013a003 No relevant target 4
7608892 10.1021/jm00013a003 Ornithine decarboxylase 1
7608892 10.1021/jm00013a003 Unchecked 1
7608892 10.1021/jm00013a003 Spermidine/spermine N(1)-acetyltransferase (SAT) 1

Data from ChEMBL 36 via Core Engine