Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL444340

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CCN1CCCC1)Nc1cccc2c1C(=O)c1c(NC(=O)CCN3CCCC3)cccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444340
Phase Preclinical
Structure Type MOL
InChI Key OQJBQYCDWSVGRJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.31
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.50
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 C28H32N4O4
MW 488.59
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.53 6.53 295.0 1
SK-OV-3
CHEMBL614925
 IC50 5.92 5.92 1200.0 1
CH1
CHEMBL614455
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 295.0 nM 6.53 In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... 9822556
SK-OV-3 IC50 = 1200.0 nM 5.92 In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... 9822556
CH1 IC50 = 1280.0 nM 5.89 In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... 9822556

Literature References

PubMed DOI Target Context # Activities
9822556 10.1021/jm981067o DNA polymerase I, thermostable 3
9822556 10.1021/jm981067o A2780 1
9822556 10.1021/jm981067o CH1 1
9822556 10.1021/jm981067o SK-OV-3 1
9822556 10.1021/jm981067o Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine