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Compound Detail

CHEMBL111206

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CC(=O)O.O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCOCC3)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111206
Phase Preclinical
Structure Type MOL
InChI Key XRTDRIJWYVJCGY-UHFFFAOYSA-N
Parent Compound CHEMBL33585
Active Moiety CHEMBL33585
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
1.00
ALogP
8
HBA
2
HBD
117.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O8
MW 552.58
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.92

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.38 5.38 4150.0 1
SK-OV-3
CHEMBL614925
 IC50 5.35 5.35 4500.0 1
A2780
CHEMBL614004
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 4150.0 nM 5.38 Concentration required to inhibit CH1-cell growth by 50% 9703471
SK-OV-3 IC50 = 4500.0 nM 5.35 Concentration required to inhibit SKOV-3-cell growth by 50% 9703471
A2780 IC50 = 5900.0 nM 5.23 Concentration required to inhibit A2780-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
9703471 10.1021/jm9801105 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine