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Compound Detail

CHEMBL235360

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NCCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235360
Phase Preclinical
Structure Type MOL
InChI Key SPEOYQLVFAZKPA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
3.82
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2
MW 278.40
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.24

Activity Summary

IC50 4 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.48 5.48 3300.0 1
L1210
CHEMBL386
 IC50 5.2 5.2 6300.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7600.0 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human SKBR3 cells after 72 hrs 18052116
L1210 IC50 = 6300.0 nM 5.2 Cytotoxicity against mouse L1210 cells 18163550
ADMET IC50 = 7600.0 nM 5.12 Cytotoxicity against polyamine transporter deficient CHO-GM cells 18163550
Unchecked IC50 = 7700.0 nM 5.11 Inhibition of PAT assessed as cytotoxicity against CHO cells 18163550

Literature References

PubMed DOI Target Context # Activities
18052116 10.1021/jm701207m DNA 3
18163550 10.1021/jm701198s Unchecked 3
18163550 10.1021/jm701198s ADMET 2
18052116 10.1021/jm701207m SK-BR-3 1
18163550 10.1021/jm701198s L1210 1

Data from ChEMBL 36 via Core Engine