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Compound Detail

CHEMBL1172158

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CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172158
Phase Preclinical
Structure Type MOL
InChI Key NMEQBLQJPIQMLG-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
1.51
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O7
MW 473.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.28

Activity Summary

IC50 11 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 4.12 4.12 75850.0 1
A-431
CHEMBL614069
 IC50 4.12 4.12 75850.0 1
SMMC-7721
CHEMBL613831
 IC50 4.11 4.11 78160.0 1
MCF7
CHEMBL387
 IC50 4.08 4.08 83680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 75850.0 nM 4.12 Antiproliferative activity against human Caco-2 cells after 48 hrs by MTT assay 20304537
A-431 IC50 = 75850.0 nM 4.12 Antiproliferative activity against human A431 cells abnormally expressing EGFR a... 20304537
SMMC-7721 IC50 = 78160.0 nM 4.11 Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... 20304537
MCF7 IC50 = 83680.0 nM 4.08 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 20304537

Literature References

PubMed DOI Target Context # Activities
20304537 10.1016/j.ejmech.2010.03.001 Caco-2 1
20304537 10.1016/j.ejmech.2010.03.001 A549 1
20304537 10.1016/j.ejmech.2010.03.001 ADMET 1
20304537 10.1016/j.ejmech.2010.03.001 HEK293 1
20304537 10.1016/j.ejmech.2010.03.001 A-431 1
20304537 10.1016/j.ejmech.2010.03.001 A-375 1
20304537 10.1016/j.ejmech.2010.03.001 SMMC-7721 1
20304537 10.1016/j.ejmech.2010.03.001 HeLa 1
20304537 10.1016/j.ejmech.2010.03.001 MCF7 1
20304537 10.1016/j.ejmech.2010.03.001 HT-29 1
20304537 10.1016/j.ejmech.2010.03.001 PANC-1 1

Data from ChEMBL 36 via Core Engine