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Compound Detail

CHEMBL558618

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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558618
Phase Preclinical
Structure Type MOL
InChI Key LYLOFHMTQZERLJ-UHFFFAOYSA-N
Parent Compound CHEMBL1196920
Active Moiety CHEMBL1196920
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
0.98
ALogP
8
HBA
3
HBD
136.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN4O5
MW 456.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.41

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase 1
CHEMBL1781
 IC50 6.24 6.24 570.0 1

Pharmacokinetic Data

Parameter Value Units Species
KE 2.95 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase 1 IC50 = 570.0 nM 6.24 Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells 8410981

Literature References

PubMed DOI Target Context # Activities
8410981 10.1021/jm00070a013 Mus musculus 3
8410981 10.1021/jm00070a013 DNA topoisomerase 1 2
8410981 10.1021/jm00070a013 L1210 2

Data from ChEMBL 36 via Core Engine