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Compound Detail

CHEMBL491303

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COC1=C/C(=N\N(C)C)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491303
Phase Preclinical
Structure Type MOL
InChI Key GRXICLGASRZEFI-ZRTOOQPSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
3.16
ALogP
7
HBA
0
HBD
69.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN2O5
MW 394.86
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.25

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t... 19402668

Literature References

PubMed DOI Target Context # Activities
19402668 10.1021/jm801517j Unchecked 1

Data from ChEMBL 36 via Core Engine