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Compound Detail

CHEMBL607764

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C=C(Br)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607764
Phase Preclinical
Structure Type MOL
InChI Key XPTQBXLJIXSPNF-STAMCERTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.1
MW (Da)
-0.06
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12BrN5O3
MW 342.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.96

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.89 4.89 13000.0 1
L1210
CHEMBL386
 IC50 4.6 4.6 25000.0 1
FM3A
CHEMBL614297
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 13000.0 nM 4.89 Tested for in vitro cytostatic activity against CEM cells 7932585
L1210 IC50 = 25000.0 nM 4.6 Tested for in vitro cytostatic activity against murine leukemia L1210 7932585
FM3A IC50 = 47000.0 nM 4.33 Tested for in vitro cytostatic activity against murine mammary carcinoma (FM3A) 7932585

Literature References

PubMed DOI Target Context # Activities
7932585 10.1021/jm00047a015 Adenosylhomocysteinase 5
7932585 10.1021/jm00047a015 L1210 1
7932585 10.1021/jm00047a015 FM3A 1
7932585 10.1021/jm00047a015 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine