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Compound Detail

CHEMBL150911

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Cc1c(O)c(=O)ccn1CCCNCCCCNCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150911
Phase Preclinical
Structure Type MOL
InChI Key AGWMHJAKUAQQIP-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
0.56
ALogP
6
HBA
4
HBD
92.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H30N4O2
MW 310.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.31

Activity Summary

IC50 5 meas. best 6.7
Ki 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.7 6.212 200.0 5
L1210
CHEMBL386
 Ki 5.43 5.43 3700.0 1
Unchecked
CHEMBL612545
 Ki 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 200.0 nM 6.7 Compound was tested for the growth inhibition of L1210 cell at a duration of 48 ... 14640556
L1210 IC50 = 200.0 nM 6.7 Compound was tested for the growth inhibition of L1210 cell at a duration of 96 ... 14640556
L1210 IC50 = 200.0 nM 6.7 Inhibitory concentration against growth of murine L1210 cells at 48 hours 15943485
L1210 IC50 = 200.0 nM 6.7 Inhibitory concentration against growth of murine L1210 cells at 96 hours 15943485
Unchecked Ki = 3700.0 nM 5.43 Compound was tested for the inhibition of spermidine transporter by using [3H]SP... 14640556
L1210 Ki = 3700.0 nM 5.43 Ability to compete with [3H]SPD for the polyamine transport apparatus in L1210 c... 15943485
L1210 IC50 = 55000.0 nM 4.26 Antiproliferative activity against mouse L1210 cells 19601577

Literature References

PubMed DOI Target Context # Activities
14640556 10.1021/jm0302694 L1210 5
15943485 10.1021/jm048974f L1210 5
15943485 10.1021/jm048974f ADMET 3
14640556 10.1021/jm0302694 Unchecked 1
14640556 10.1021/jm0302694 Ornithine decarboxylase 1
14640556 10.1021/jm0302694 S-adenosylmethionine decarboxylase proenzyme 1 1
14640556 10.1021/jm0302694 Diamine acetyltransferase 1 1
15943485 10.1021/jm048974f Unchecked 1
19601577 10.1021/jm900552r L1210 1

Data from ChEMBL 36 via Core Engine