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Compound Detail

CHEMBL3143080

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Nc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3143080
Phase Preclinical
Structure Type MOL
InChI Key MJCNONPXLLDUHU-DXTOWSMRSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.1
MW (Da)
-0.24
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.64
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 C10H11BrFN5O3
MW 348.13
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.74

Activity Summary

IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.7 7.7 20.0 1
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
HEp-2
CHEMBL614735
 IC50 6.66 6.66 220.0 1
L1210
CHEMBL386
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 20.0 nM 7.7 Compound was tested for cytotoxicity against CCRF-CEM cell lines 1732556
K562 IC50 = 50.0 nM 7.3 Compound was tested for cytotoxicity against K562 cell lines 1732556
HEp-2 IC50 = 220.0 nM 6.66 Compound was tested for cytotoxicity against HEp-2 cell lines 1732556
L1210 IC50 = 260.0 nM 6.58 Compound was tested for cytotoxicity against L1210 cell lines 1732556

Literature References

PubMed DOI Target Context # Activities
1732556 10.1021/jm00080a029 Mus musculus 9
1732556 10.1021/jm00080a029 HEp-2 1
1732556 10.1021/jm00080a029 L1210 1
1732556 10.1021/jm00080a029 CCRF-CEM 1
1732556 10.1021/jm00080a029 K562 1

Data from ChEMBL 36 via Core Engine