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Compound Detail

CHEMBL3143585

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C[C@@]1(O)C[C@H](N2C=C(Br)C3=C(N)N=NC(=O)C32)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3143585
Phase Preclinical
Structure Type MOL
InChI Key UVJKVSAUTRGMIK-TURCZKROSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.2
MW (Da)
-0.07
ALogP
7
HBA
3
HBD
120.7
PSA (Ų)
0.63
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 C12H15BrN4O4
MW 359.18
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.81

Activity Summary

IC50 5 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.17 4.995 6700.0 2
L1210
CHEMBL386
 IC50 5.04 5.04 9200.0 1
HFF
CHEMBL614071
 IC50 5.0 4.86 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6700.0 nM 5.17 Cytotoxicity in KB cells. 9057866
L1210 IC50 = 9200.0 nM 5.04 The in vitro cytotoxicity against L1210 cells was evaluated 9057866
HFF IC50 = 10000.0 nM 5.0 Cytotoxicity in HFF cells was estimated by the visual scoring of cells affected ... 9057866
KB IC50 = 15000.0 nM 4.82 Antiviral activity was estimated by HSV-1 ELISA method. 9057866
HFF IC50 = 19000.0 nM 4.72 Antiviral activity was determined by the HCMV plaque assay using HFF cells 9057866

Literature References

PubMed DOI Target Context # Activities
9057866 10.1021/jm960631x HFF 3
9057866 10.1021/jm960631x KB 2
9057866 10.1021/jm960631x L1210 1

Data from ChEMBL 36 via Core Engine