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Compound Detail

CHEMBL329817

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COc1ccc2c(c1)[C@@H](NC(=O)CCl)CCc1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329817
Phase Preclinical
Structure Type MOL
InChI Key DFVMKBURVHIHAL-INIZCTEOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
3.73
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.74
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 C21H24ClNO5
MW 405.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.34

Activity Summary

IC50 4 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 8.57 8.57 2.7 1
KB
CHEMBL398
 IC50 8.04 7.98 9.1 2
A9
CHEMBL614518
 IC50 7.86 7.86 13.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 2.7 nM 8.57 Cytotoxicity against ovarian cancer cell line (1A-9) of humans was determined 12270161
KB IC50 = 9.1 nM 8.04 The compound was tested for its cytotoxic concentration required to inhibit the ... 12270161
KB IC50 = 12.0 nM 7.92 The compound was tested for its cytotoxic concentration required to inhibit the ... 12270161
A9 IC50 = 13.8 nM 7.86 Cytotoxicity against Beta- tubulin mutant expressing A9-PTX10 cell line of human... 12270161

Literature References

PubMed DOI Target Context # Activities
12270161 10.1016/s0960-894x(02)00635-2 KB 2
12270161 10.1016/s0960-894x(02)00635-2 1A9 1
12270161 10.1016/s0960-894x(02)00635-2 A9 1

Data from ChEMBL 36 via Core Engine