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Compound Detail

CHEMBL66051

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COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66051
Phase Preclinical
Structure Type MOL
InChI Key NRHDGIYFJJUFKN-CQSZACIVSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
5.04
ALogP
5
HBA
2
HBD
84.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN2O5
MW 466.92
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.02

Activity Summary

IC50 4 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 10.05 10.05 0.1 1
EMT6
CHEMBL614294
 IC50 9.89 9.89 0.1 1
CHO-AA8
CHEMBL614555
 IC50 9.68 9.68 0.2 1
SK-OV-3
CHEMBL614925
 IC50 9.54 9.54 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 0.09 nM 10.05 In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c... 12747786
EMT6 IC50 = 0.13 nM 9.89 In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... 12747786
CHO-AA8 IC50 = 0.21 nM 9.68 In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c... 12747786
SK-OV-3 IC50 = 0.29 nM 9.54 In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after... 12747786

Literature References

PubMed DOI Target Context # Activities
12747786 10.1021/jm020526p CHO-AA8 1
12747786 10.1021/jm020526p UV4 1
12747786 10.1021/jm020526p EMT6 1
12747786 10.1021/jm020526p SK-OV-3 1

Data from ChEMBL 36 via Core Engine