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Compound Detail

CHEMBL550806

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COC(=O)c1cccc2c1C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550806
Phase Preclinical
Structure Type MOL
InChI Key BPUUZEVGDAPGTL-BIBXISHDSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.06
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.72
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 C20H21NO5
MW 355.39
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.16 7.16 70.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.933 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 70.0 nM 7.16 Cytotoxicity against mouse L1210 cells 19639994

Literature References

PubMed DOI Target Context # Activities
19639994 10.1021/jm9006214 L1210 1
19639994 10.1021/jm9006214 No relevant target 1

Data from ChEMBL 36 via Core Engine