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Compound Detail

CHEMBL4440779

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COc1cc(NC(=O)Nc2cc(Nc3cc(C(F)(F)F)ccc3OC)ncn2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440779
Phase Preclinical
Structure Type MOL
InChI Key OVQHRLXMLFPOSF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
4.91
ALogP
7
HBA
3
HBD
106.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N5O4
MW 463.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 5 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H520
CHEMBL614099
 IC50 5.35 5.35 4450.0 1
PC-9
CHEMBL614102
 IC50 5.21 5.21 6220.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.13 5.13 7350.0 1
NCI-H226
CHEMBL614740
 IC50 4.84 4.84 14570.0 1
HCC827
CHEMBL4296422
 IC50 4.82 4.82 15060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H520 IC50 = 4450.0 nM 5.35 Antiproliferative activity against human NCI-H520 cells incubated for 48 hrs by ... 31846829
PC-9 IC50 = 6220.0 nM 5.21 Antiproliferative activity against human PC9 cells incubated for 48 hrs by MTT a... 31846829
NCI-H1581 IC50 = 7350.0 nM 5.13 Antiproliferative activity against human NCI-H1581 cells incubated for 48 hrs by... 31846829
NCI-H226 IC50 = 14570.0 nM 4.84 Antiproliferative activity against human NCI-H226 cells incubated for 48 hrs by ... 31846829
HCC827 IC50 = 15060.0 nM 4.82 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by MT... 31846829

Literature References

PubMed DOI Target Context # Activities
31846829 10.1016/j.ejmech.2019.111943 Epidermal growth factor receptor 3
31846829 10.1016/j.ejmech.2019.111943 HCC827 2
31846829 10.1016/j.ejmech.2019.111943 PC-9 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H520 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H1581 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H226 2
31846829 10.1016/j.ejmech.2019.111943 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine