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Compound Detail

CHEMBL608646

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Nc1nc(Br)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608646
Phase Preclinical
Structure Type MOL
InChI Key PGHYIISMDPKFKH-LZGMGDPASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.1
MW (Da)
-1.22
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.50
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 C10H12BrN5O4
MW 346.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.52 5.52 3000.0 1
HEp-2
CHEMBL614735
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3000.0 nM 5.52 Compound was tested for cytotoxicity against L1210 cell lines 1732556
HEp-2 IC50 = 4000.0 nM 5.4 Compound was tested for cytotoxicity against HEp-2 cell lines 1732556

Literature References

PubMed DOI Target Context # Activities
1732556 10.1021/jm00080a029 HEp-2 1
1732556 10.1021/jm00080a029 L1210 1

Data from ChEMBL 36 via Core Engine