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Compound Detail

CHEMBL283420

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CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283420
Phase Preclinical
Structure Type MOL
InChI Key JNZWYUCWDGRRJE-SFSUPHRBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

641.3
MW (Da)
4.13
ALogP
8
HBA
3
HBD
115.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19Br2N3O6
MW 641.27
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness 0.83

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.0 7.0 100.0 1
L1210
CHEMBL386
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 100.0 nM 7.0 Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell l... 11882002
L1210 IC50 = 200.0 nM 6.7 Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ... 11882002
A549 IC50 = 200.0 nM 6.7 Antiproliferative activity in vitro against A549 (human non-small lung carcinoma... 11882002

Literature References

PubMed DOI Target Context # Activities
11882002 10.1021/jm011045t L1210 2
11882002 10.1021/jm011045t HT-29 1
11882002 10.1021/jm011045t A549 1
11882002 10.1021/jm011045t K562 1

Data from ChEMBL 36 via Core Engine