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Compound Detail

CHEMBL283904

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CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283904
Phase Preclinical
Structure Type MOL
InChI Key LTVFJQRLTQTTKP-SFSUPHRBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
2.51
ALogP
10
HBA
3
HBD
158.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20N4O8
MW 528.48
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness 0.52

Activity Summary

IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.1 7.1 80.0 1
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 80.0 nM 7.1 Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ... 11882002
HT-29 IC50 = 300.0 nM 6.52 Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell l... 11882002
A549 IC50 = 300.0 nM 6.52 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