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Compound Detail

CHEMBL108747

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C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)C[N+]4(C)CCOCC4)cc2C3=O)CCOCC1.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108747
Phase Preclinical
Structure Type MOL
InChI Key QCXAFFBBAJYWMM-UHFFFAOYSA-N
Parent Compound CHEMBL1179987
Active Moiety CHEMBL1179987
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
1.29
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34I2N4O6
MW 776.41
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.89 4.89 13000.0 1
CH1
CHEMBL614455
 IC50 4.75 4.75 18000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.34 4.34 45500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 13000.0 nM 4.89 Concentration required to inhibit A2780-cell growth by 50% 9703471
CH1 IC50 = 18000.0 nM 4.75 Concentration required to inhibit CH1-cell growth by 50% 9703471
SK-OV-3 IC50 = 45500.0 nM 4.34 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