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Compound Detail

CHEMBL110592

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CCC[N+](C)(CCC)CCC(=O)Nc1ccc(NC(=O)CC[N+](C)(CCC)CCC)c2c1C(=O)c1ccccc1C2=O.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110592
Phase Preclinical
Structure Type MOL
InChI Key LNCVTQGCHDEBQK-UHFFFAOYSA-N
Parent Compound CHEMBL1180010
Active Moiety CHEMBL1180010
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

578.8
MW (Da)
5.65
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H50I2N4O4
MW 832.61
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.85 5.85 1400.0 1
CH1
CHEMBL614455
 IC50 5.35 5.35 4450.0 1
SK-OV-3
CHEMBL614925
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1400.0 nM 5.85 Concentration required to inhibit A2780-cell growth by 50% 9703471
CH1 IC50 = 4450.0 nM 5.35 Concentration required to inhibit CH1-cell growth by 50% 9703471
SK-OV-3 IC50 = 16000.0 nM 4.8 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