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Compound Detail

CHEMBL4443455

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O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443455
Phase Preclinical
Structure Type MOL
InChI Key IIUNSVLRVWGJRM-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

662.0
MW (Da)
7.72
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H23ClF3N7O4
MW 662.03
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.94

Activity Summary

IC50 12 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.7 6.61 200.0 2
MDA-MB-231
CHEMBL400
 IC50 6.7 6.7 200.0 1
NCI-H1975
CHEMBL614348
 IC50 6.52 6.52 300.0 2
Unchecked
CHEMBL612545
 IC50 6.4 6.3333 400.0 3
CL97
CHEMBL4513122
 IC50 6.3 6.26 500.0 2
PC-9
CHEMBL614102
 IC50 6.3 6.26 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31446247
A549 IC50 = 200.0 nM 6.7 Antiproliferative activity against wild type human A549 cells assessed as reduct... 31446247
A549 IC50 = 300.0 nM 6.52 Antiproliferative activity against wild type human A549 cells assessed as reduct... 31446247
NCI-H1975 IC50 = 300.0 nM 6.52 Antiproliferative activity against human NCI-H1975 cells harbouring EGFR L858R/T... 31446247
NCI-H1975 IC50 = 300.0 nM 6.52 Antiproliferative activity against human NCI-H1975 cells harbouring EGFR L858R/T... 31446247
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against human CL68 cells harbouring EGFR delE746-A750... 31446247
Unchecked IC50 = 500.0 nM 6.3 Antiproliferative activity against human CL68 cells harbouring EGFR delE746-A750... 31446247
PC-9 IC50 = 500.0 nM 6.3 Antiproliferative activity against human PC9 cells harbouring EGFR delE746-A750 ... 31446247
CL97 IC50 = 500.0 nM 6.3 Antiproliferative activity against human CL97 cells harbouring EGFR G719A/T790M ... 31446247
Unchecked IC50 = 500.0 nM 6.3 Inhibition of TrxR (unknown origin) 38733884
PC-9 IC50 = 600.0 nM 6.22 Antiproliferative activity against human PC9 cells harbouring EGFR delE746-A750 ... 31446247
CL97 IC50 = 600.0 nM 6.22 Antiproliferative activity against human CL97 cells harbouring EGFR G719A/T790M ... 31446247

Literature References

PubMed DOI Target Context # Activities
31446247 10.1016/j.ejmech.2019.111607 Epidermal growth factor receptor 13
31446247 10.1016/j.ejmech.2019.111607 NCI-H1975 9
31446247 10.1016/j.ejmech.2019.111607 Hepatocyte growth factor receptor 8
31446247 10.1016/j.ejmech.2019.111607 A549 3
31446247 10.1016/j.ejmech.2019.111607 PC-9 3
31446247 10.1016/j.ejmech.2019.111607 Unchecked 3
31446247 10.1016/j.ejmech.2019.111607 CL97 3
32292545 10.1021/acsmedchemlett.9b00501 Epidermal growth factor receptor 1
32292545 10.1021/acsmedchemlett.9b00501 Hepatocyte growth factor receptor 1
31446247 10.1016/j.ejmech.2019.111607 MDA-MB-231 1
31446247 10.1016/j.ejmech.2019.111607 ADMET 1
38733884 10.1016/j.ejmech.2024.116477 Unchecked 1

Data from ChEMBL 36 via Core Engine