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

CHEMBL3298665

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
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Cl)n4[C@@H]3C[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298665
Phase Preclinical
Structure Type MOL
InChI Key VKYQEBTUUGHFLK-GYAIJENASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.2
MW (Da)
0.56
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12Cl2N4O3
MW 331.16
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.30

Activity Summary

EC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.55 5.8329 280.0 7
HeLa
CHEMBL399
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 280.0 nM 6.55 Antitumor activity against human JVM2 cells assessed as cell viability after 48 ... 24673739
NON-PROTEIN TARGET EC50 = 520.0 nM 6.28 Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... 24673739
HeLa EC50 = 600.0 nM 6.22 Antitumor activity against human HeLa cells assessed as cell viability by MTT as... 24673739
NON-PROTEIN TARGET EC50 = 980.0 nM 6.01 Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 1560.0 nM 5.81 Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 2020.0 nM 5.7 Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 4420.0 nM 5.36 Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 7500.0 nM 5.12 Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell... 24673739

Literature References

PubMed DOI Target Context # Activities
24673739 10.1021/jm4016922 NON-PROTEIN TARGET 7
24673739 10.1021/jm4016922 HeLa 1

Data from ChEMBL 36 via Core Engine