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

CHEMBL130223

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
CC1CN1C1=CC(=O)c2c(cc(C(=O)NCCN3CCCCC3)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130223
Phase Preclinical
Structure Type MOL
InChI Key IYJKKFHZAPQMAW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.21
ALogP
6
HBA
1
HBD
74.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3
MW 370.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 3 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.13 6.13 741.0 1
BE
CHEMBL614798
 IC50 5.74 5.74 1830.0 1
HT-29
CHEMBL384
 IC50 5.66 5.66 2170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 741.0 nM 6.13 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
BE IC50 = 1830.0 nM 5.74 Chemosensitivity against DT-diaphorase deficient BEcell lines 10514277
HT-29 IC50 = 2170.0 nM 5.66 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277

Literature References

PubMed DOI Target Context # Activities
10514277 10.1021/jm991063z NAD(P)H dehydrogenase [quinone] 1 2
10514277 10.1021/jm991063z Unchecked 2
10514277 10.1021/jm991063z A549 1
10514277 10.1021/jm991063z HT-29 1
10514277 10.1021/jm991063z BE 1

Data from ChEMBL 36 via Core Engine