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Compound Detail

CHEMBL111791

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CC(=O)O.O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CO)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111791
Phase Preclinical
Structure Type MOL
InChI Key YTXITPGMVJQOBX-UHFFFAOYSA-N
Parent Compound CHEMBL33801
Active Moiety CHEMBL33801
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

576.7
MW (Da)
2.81
ALogP
8
HBA
4
HBD
139.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44N4O8
MW 636.75
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.62 5.62 2400.0 1
A2780
CHEMBL614004
 IC50 5.61 5.61 2450.0 1
CH1
CHEMBL614455
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 2400.0 nM 5.62 Concentration required to inhibit SKOV-3-cell growth by 50% 9703471
A2780 IC50 = 2450.0 nM 5.61 Concentration required to inhibit A2780-cell growth by 50% 9703471
CH1 IC50 = 14500.0 nM 4.84 Concentration required to inhibit CH1-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