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Compound Detail

CHEMBL370278

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CC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370278
Phase Preclinical
Structure Type MOL
InChI Key SWCLUMXYGOQPKF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
3.68
ALogP
6
HBA
3
HBD
107.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N3O5
MW 469.50
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness 0.79

Activity Summary

IC50 4 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.72 4.72 19000.0 2
SW-620
CHEMBL612262
 IC50 4.62 4.545 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 19000.0 nM 4.72 Inhibitory concentration against K5662 leukemia cell line in MTS assay 15801850
K562 IC50 = 19000.0 nM 4.72 Inhibitory concentration against K5662 leukemia cell line in MTS assay 15801850
SW-620 IC50 = 24000.0 nM 4.62 Inhibitory concentration against SW620 colorectal carcinoma cell line in MTS ass... 15801850
SW-620 IC50 = 34000.0 nM 4.47 Inhibitory concentration against SW620 colorectal carcinoma cell line in MTS ass... 15801850

Literature References

PubMed DOI Target Context # Activities
15801850 10.1021/jm0493764 SW-620 2
15801850 10.1021/jm0493764 K562 2

Data from ChEMBL 36 via Core Engine