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Compound Detail

CHEMBL107801

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COc1cc(-n2c(-c3ccc4c(c3)OCO4)coc2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107801
Phase Preclinical
Structure Type MOL
InChI Key XMHWKGCSSCYSER-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.85
ALogP
8
HBA
0
HBD
81.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO7
MW 371.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.11

Activity Summary

IC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.4 7.4 39.7 1
B16
CHEMBL381
 IC50 7.35 7.35 45.0 1
HCT-116
CHEMBL394
 IC50 7.24 7.24 57.4 1
A549
CHEMBL392
 IC50 7.19 7.19 64.5 1
PC-3
CHEMBL390
 IC50 7.15 7.15 70.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 39.7 nM 7.4 Concentration which produces 50% inhibition of growth of human breast tumor MCF-... 11714613
B16 IC50 = 45.0 nM 7.35 Concentration which produces 50% inhibition of growth of murine melanoma B16 cel... 11714613
HCT-116 IC50 = 57.4 nM 7.24 Concentration which produces 50% inhibition of growth of human colon tumor HCT 1... 11714613
A549 IC50 = 64.5 nM 7.19 Concentration which produces 50% inhibition of growth of human lung carcinoma ce... 11714613
PC-3 IC50 = 70.6 nM 7.15 Concentration which produces 50% inhibition of growth of prostate tumor cell lin... 11714613

Literature References

PubMed DOI Target Context # Activities
11844709 10.1016/s0960-894x(01)00831-9 A549 1
11844709 10.1016/s0960-894x(01)00831-9 SK-MEL-2 1
11844709 10.1016/s0960-894x(01)00831-9 MCF7 1
11844709 10.1016/s0960-894x(01)00831-9 Cancer cell lines 1
11714613 10.1016/s0960-894x(01)00622-9 B16 1
11714613 10.1016/s0960-894x(01)00622-9 HCT-116 1
11714613 10.1016/s0960-894x(01)00622-9 MCF7 1
11714613 10.1016/s0960-894x(01)00622-9 A549 1
11714613 10.1016/s0960-894x(01)00622-9 PC-3 1

Data from ChEMBL 36 via Core Engine