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Compound Detail

CHEMBL111164

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CC(=O)O.CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(C)C)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111164
Phase Preclinical
Structure Type MOL
InChI Key CZOYTNQWDQFUGR-UHFFFAOYSA-N
Parent Compound CHEMBL444347
Active Moiety CHEMBL444347
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.24
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O6
MW 496.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.75 5.75 1800.0 1
A2780
CHEMBL614004
 IC50 5.59 5.59 2550.0 1
SK-OV-3
CHEMBL614925
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 1800.0 nM 5.75 Concentration required to inhibit CH1-cell growth by 50% 9703471
A2780 IC50 = 2550.0 nM 5.59 Concentration required to inhibit A2780-cell growth by 50% 9703471
SK-OV-3 IC50 = 2900.0 nM 5.54 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