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Compound Detail

CHEMBL3142861

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C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142861
Phase Preclinical
Structure Type MOL
InChI Key SGODVCJEFNCZPV-CZULRBLNSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
-1.35
ALogP
8
HBA
3
HBD
119.8
PSA (Ų)
0.57
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 C12H17N3O5
MW 283.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.45

Activity Summary

IC50 6 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.42 4.42 38000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 38000.0 nM 4.42 The compound was tested for cytostatic activity against murine leukemia L1210 ce... 10464011
CCRF-CEM IC50 = 61000.0 nM 4.21 The compound was tested for cytostatic activity against CEM cells 10464011

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