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Compound Detail

CHEMBL285340

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CO[C@H]1[C@@H]2OC[C@H]1O[C@@H]1[C@H]2n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n1c5c32)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285340
Phase Preclinical
Structure Type MOL
InChI Key IHAIOIOYSSVZAV-SFSUPHRBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

555.5
MW (Da)
3.47
ALogP
11
HBA
1
HBD
170.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H17N5O9
MW 555.46
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness 0.33

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 7.0 7.0 100.0 1
L1210
CHEMBL386
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 100.0 nM 7.0 Antiproliferative activity in vitro against A549 (human non-small lung carcinoma... 11882002
K562 IC50 = 100.0 nM 7.0 Antiproliferative activity in vitro against K-562 (human leukemia) cell line. 11882002
L1210 IC50 = 200.0 nM 6.7 Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ... 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