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Compound Detail

CHEMBL169434

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Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169434
Phase Preclinical
Structure Type MOL
InChI Key ZQALDTCLIBAFKE-CAHLUQPWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

288.1
MW (Da)
0.03
ALogP
6
HBA
2
HBD
90.4
PSA (Ų)
0.75
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 C9H10BrN3O3
MW 288.10
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.96

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.37 4.37 42500.0 1
ADMET
CHEMBL612558
 IC50 4.04 4.04 91600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 42500.0 nM 4.37 Tested in vitro for anticancer activity against CEM cells 10072683
ADMET IC50 = 91600.0 nM 4.04 Tested in vitro for cytotoxicity against PBM cells 10072683

Literature References

PubMed DOI Target Context # Activities
10072683 10.1021/jm980510s Human immunodeficiency virus 1 2
10072683 10.1021/jm980510s ADMET 1
10072683 10.1021/jm980510s Vero 1
10072683 10.1021/jm980510s CCRF-CEM 1
10072683 10.1021/jm980510s HepG2 1
10072683 10.1021/jm980510s PC-3 1
10072683 10.1021/jm980510s SK-MEL-28 1
10072683 10.1021/jm980510s SK-MES-1 1
10072683 10.1021/jm980510s MCF7 1
10072683 10.1021/jm980510s LNCaP 1
10072683 10.1021/jm980510s 9L 1

Data from ChEMBL 36 via Core Engine