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

CHEMBL610587

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
CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@](C)(O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610587
Phase Preclinical
Structure Type MOL
InChI Key MKDWFLAEXPFVFW-KJGSRMRWSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
-1.13
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N5O4
MW 295.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.14

Activity Summary

IC50 4 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.36 4.195 43900.0 2
MCF7
CHEMBL387
 IC50 4.17 4.17 68100.0 1
HT-29
CHEMBL384
 IC50 4.13 4.13 74300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 43900.0 nM 4.36 In vitro inhibitory activity against human myelogenous leukemia K562 cell line 16033277
MCF7 IC50 = 68100.0 nM 4.17 In vitro inhibitory activity against human breast carcinoma MCF-7 cell line 16033277
HT-29 IC50 = 74300.0 nM 4.13 In vitro inhibitory activity against human colon carcinoma HT-29 cell line 16033277
K562 IC50 = 93800.0 nM 4.03 In vitro inhibitory activity against human leukemia K562IU cell line 16033277

Literature References

PubMed DOI Target Context # Activities
16033277 10.1021/jm048944c K562 2
16033277 10.1021/jm048944c HT-29 1
16033277 10.1021/jm048944c MCF7 1

Data from ChEMBL 36 via Core Engine