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Compound Detail

CHEMBL4207316

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CCc1c(C(=O)NC(CO)Cc2ccccc2)[nH]c2ccc(C(F)(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207316
Phase Preclinical
Structure Type MOL
InChI Key QNHQLBLUWHLFSC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.08
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N2O2
MW 390.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.05 6.05 900.0 1
Serine/threonine-protein kinase B-raf
CHEMBL2331061
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
PC-3
CHEMBL390
 IC50 5.96 5.96 1100.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.89 5.89 1300.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1500.0 1
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 900.0 nM 6.05 Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in ... 29407956
Serine/threonine-protein kinase B-raf IC50 = 1000.0 nM 6.0 Inhibition of mouse full-length GST-tagged BRAF V600E mutant using recombinant h... 29407956
PC-3 IC50 = 1100.0 nM 5.96 Antiproliferative activity human PC3 cells after 48 hrs by propidium iodide stai... 29407956
MCF7 IC50 = 1100.0 nM 5.96 Antiproliferative activity human MCF7 cells after 48 hrs by propidium iodide sta... 29407956
MIA PaCa-2 IC50 = 1300.0 nM 5.89 Antiproliferative activity human MIAPaCa2 cells after 48 hrs by propidium iodide... 29407956
A549 IC50 = 1500.0 nM 5.82 Antiproliferative activity human A549 cells after 48 hrs by propidium iodide sta... 29407956
HT-29 IC50 = 1900.0 nM 5.72 Antiproliferative activity human HT-29 cells after 48 hrs by propidium iodide st... 29407956
Unchecked IC50 = 9700.0 nM 5.01 Inhibition of ROS generation in human PMN after 50 mins by luminol-based chemilu... 29407956

Literature References

PubMed DOI Target Context # Activities
29407956 10.1016/j.ejmech.2018.01.042 Unchecked 7
29407956 10.1016/j.ejmech.2018.01.042 No relevant target 3
29407956 10.1016/j.ejmech.2018.01.042 A549 1
29407956 10.1016/j.ejmech.2018.01.042 PC-3 1
29407956 10.1016/j.ejmech.2018.01.042 MCF-10A 1
29407956 10.1016/j.ejmech.2018.01.042 MCF7 1
29407956 10.1016/j.ejmech.2018.01.042 MIA PaCa-2 1
29407956 10.1016/j.ejmech.2018.01.042 HT-29 1
29407956 10.1016/j.ejmech.2018.01.042 Tubulin 1
29407956 10.1016/j.ejmech.2018.01.042 Epidermal growth factor receptor 1
29407956 10.1016/j.ejmech.2018.01.042 Serine/threonine-protein kinase B-raf 1

Data from ChEMBL 36 via Core Engine