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Compound Detail

CHEMBL3142859

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C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142859
Phase Preclinical
Structure Type MOL
InChI Key DUQRPQVBZQQZPL-SQFXPHBZSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
-0.77
ALogP
9
HBA
3
HBD
128.5
PSA (Ų)
0.61
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 C13H17N5O4
MW 307.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.18

Activity Summary

IC50 7 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.14 4.1 72000.0 2
CCRF-CEM
CHEMBL382
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 72000.0 nM 4.14 Compound was evaluated for its antiproliferative activity on human T-lymphocyte ... -
CCRF-CEM IC50 = 79000.0 nM 4.1 The compound was tested for cytostatic activity against CEM cells 10464011
Unchecked IC50 = 88000.0 nM 4.06 Compound was evaluated for its antiproliferative activity on human T-lymphocyte ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00044-9 Unchecked 2
- 10.1016/S0960-894X(97)00044-9 L1210 1
10464011 10.1021/jm9807095 L1210 1
10464011 10.1021/jm9807095 MOLT-4 1
10464011 10.1021/jm9807095 CCRF-CEM 1
10464011 10.1021/jm9807095 FM3A 1

Data from ChEMBL 36 via Core Engine