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Compound Detail

CHEMBL545044

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Cl.O=C(CCN1CCCCC1)Nc1ccc(NC(=O)CCN2CCCCC2)c2c1C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545044
Phase Preclinical
Structure Type MOL
InChI Key CHPOSQMQENOGCD-UHFFFAOYSA-N
Parent Compound CHEMBL359443
Active Moiety CHEMBL359443
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.09
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37ClN4O4
MW 553.10
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.58 6.58 260.0 1
A2780
CHEMBL614004
 IC50 6.54 6.54 290.0 1
SK-OV-3
CHEMBL614925
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 260.0 nM 6.58 Concentration required to inhibit CH1-cell growth by 50% 9703471
A2780 IC50 = 290.0 nM 6.54 Concentration required to inhibit A2780-cell growth by 50% 9703471
SK-OV-3 IC50 = 2400.0 nM 5.62 Concentration required to inhibit SKOV-3-cell growth by 50% 9703471

Literature References

PubMed DOI Target Context # Activities
9703471 10.1021/jm9801105 DNA polymerase I, thermostable 2
9703471 10.1021/jm9801105 A2780 1
9703471 10.1021/jm9801105 CH1 1
9703471 10.1021/jm9801105 SK-OV-3 1

Data from ChEMBL 36 via Core Engine