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Compound Detail

CHEMBL2377597

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COc1cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377597
Phase Preclinical
Structure Type MOL
InChI Key CHHFOXLSIHVHPS-FNORWQNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

367.2
MW (Da)
4.92
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2O4
MW 367.23
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.16 5.16 7000.0 1
L1210
CHEMBL386
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26690274
L1210 IC50 = 44000.0 nM 4.36 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay 23524161

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9602-8 No relevant target 1
23524161 10.1016/j.ejmech.2013.02.037 L1210 1
26690274 10.1021/acs.jnatprod.5b00774 MCF7 1
26690274 10.1021/acs.jnatprod.5b00774 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine