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Compound Detail

CHEMBL4462007

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COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3Cl)ccnc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462007
Phase Preclinical
Structure Type MOL
InChI Key VTMMVHOBJIQRAG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

684.2
MW (Da)
7.14
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32ClF2N5O5S
MW 684.17
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.32 6.32 480.0 1
A549
CHEMBL392
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 480.0 nM 6.32 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
A549 IC50 = 880.0 nM 6.06 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30503936

Literature References

PubMed DOI Target Context # Activities
30503936 10.1016/j.ejmech.2018.11.057 A549 1
30503936 10.1016/j.ejmech.2018.11.057 Hepatocyte growth factor receptor 1
30503936 10.1016/j.ejmech.2018.11.057 HT-29 1
30503936 10.1016/j.ejmech.2018.11.057 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine