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Compound Detail

CHEMBL270779

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COc1cc(C(=O)c2[nH]c3c(OC)cccc3c2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270779
Phase Preclinical
Structure Type MOL
InChI Key AZJITOYZHLRESW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.02
ALogP
6
HBA
2
HBD
95.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O5
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.2 6.2 630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 630.0 nM 6.2 Antiproliferative activity against human CEM cells 18260616
NON-PROTEIN TARGET IC50 = 640.0 nM 6.19 Antiproliferative activity against human Molt4/C8 cells 18260616

Literature References

PubMed DOI Target Context # Activities
18260616 10.1021/jm7011547 L1210 1
18260616 10.1021/jm7011547 FM3A 1
18260616 10.1021/jm7011547 NON-PROTEIN TARGET 1
18260616 10.1021/jm7011547 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine