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Compound Detail

CHEMBL427003

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C[C@]1(C(=O)O)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427003
Phase Preclinical
Structure Type MOL
InChI Key YRLQOLBACURLEL-OAQYLSRUSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
1.81
ALogP
8
HBA
5
HBD
129.2
PSA (Ų)
0.26
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 C21H34N4O4S
MW 438.59
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 4.4
Ki 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.4 4.4 40000.0 2
L1210
CHEMBL386
 Ki 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 40000.0 nM 4.4 Inhibitory concentration against growth of murine L1210 cells at 48 hours 15943485
L1210 IC50 = 40000.0 nM 4.4 Inhibitory concentration against growth of murine L1210 cells at 96 hours 15943485
L1210 Ki = 73000.0 nM 4.14 Ability to compete with [3H]SPD for the polyamine transport apparatus in L1210 c... 15943485

Literature References

PubMed DOI Target Context # Activities
15943485 10.1021/jm048974f L1210 5
15943485 10.1021/jm048974f Unchecked 3

Data from ChEMBL 36 via Core Engine