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Compound Detail

CHEMBL27761

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

Basic Information

ChEMBL ID CHEMBL27761
Phase Preclinical
Structure Type MOL
InChI Key DTLQYLMZFFVBEJ-SFSUPHRBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

515.5
MW (Da)
2.02
ALogP
10
HBA
5
HBD
155.4
PSA (Ų)
0.22
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 C27H21N3O8
MW 515.48
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness 1.08

Activity Summary

IC50 2 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
L1210
CHEMBL386
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100.0 nM 7.0 Antiproliferative activity in vitro against K-562 (human leukemia) cell line. 11882002
L1210 IC50 = 700.0 nM 6.16 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