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Compound Detail

CHEMBL251942

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CCN(CCCNCCCN)Cc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251942
Phase Preclinical
Structure Type MOL
InChI Key XROPLQDKCHMITN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.14
ALogP
3
HBA
2
HBD
41.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3
MW 349.52
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.66 5.66 2200.0 1
ADMET
CHEMBL612558
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse L1210 cells 18163550
ADMET IC50 = 4000.0 nM 5.4 Cytotoxicity against polyamine transporter deficient CHO-GM cells 18163550
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of PAT assessed as cytotoxicity against CHO cells 18163550

Literature References

PubMed DOI Target Context # Activities
18163550 10.1021/jm701198s Unchecked 3
18163550 10.1021/jm701198s ADMET 2
18163550 10.1021/jm701198s L1210 1

Data from ChEMBL 36 via Core Engine