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Compound Detail

CHEMBL544167

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Cl.NCC(O)CNCCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544167
Phase Preclinical
Structure Type MOL
InChI Key TXNJYVLBOFVJKJ-UHFFFAOYSA-N
Parent Compound CHEMBL1192857
Active Moiety CHEMBL1192857
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
2.77
ALogP
4
HBA
4
HBD
70.3
PSA (Ų)
0.33
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 C22H30ClN3O
MW 387.96
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.19

Activity Summary

IC50 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.82 5.73 1500.0 2
CHO-MG
CHEMBL614558
 IC50 5.04 5.04 9100.0 1
CHO
CHEMBL613853
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1500.0 nM 5.82 Cytotoxicity in L1210 cell lines 14613316
L1210 IC50 = 2300.0 nM 5.64 Cytotoxicity in DFMO treated L1210 cell lines 14613316
CHO-MG IC50 = 9100.0 nM 5.04 Cytotoxicity in CHO-MG cell lines 14613316
CHO IC50 = 9500.0 nM 5.02 Cytotoxicity in CHO cell lines 14613316

Literature References

PubMed DOI Target Context # Activities
14613316 10.1021/jm030223a Unchecked 3
14613316 10.1021/jm030223a L1210 2
14613316 10.1021/jm030223a CHO 1
14613316 10.1021/jm030223a CHO-MG 1

Data from ChEMBL 36 via Core Engine