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Compound Detail

CHEMBL3263959

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COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263959
Phase Preclinical
Structure Type MOL
InChI Key WQROZMCEHXFGBY-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

654.7
MW (Da)
5.24
ALogP
10
HBA
1
HBD
103.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H39FN6O5
MW 654.74
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1993
CHEMBL1075527
 IC50 8.7 8.7 2.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.3 8.3 5.0 1
Insulin receptor
CHEMBL1981
 IC50 7.41 7.41 39.0 1
ADMET
CHEMBL612558
 IC50 7.18 7.18 66.0 1
NCI-H1975
CHEMBL614348
 IC50 5.97 5.97 1063.0 1
A549
CHEMBL392
 IC50 5.91 5.91 1244.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.59 5.59 2581.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.12 5.12 7670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1993 IC50 = 2.0 nM 8.7 Cytotoxicity against human NCI-H1993 cells after 48 hrs by MTT assay 24900830
Hepatocyte growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs... 24900830
Insulin receptor IC50 = 39.0 nM 7.41 Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled K... 24900830
ADMET IC50 = 66.0 nM 7.18 Cytotoxicity against mouse NIH/3T3 cells after 48 hrs by MTT assay 24900830
NCI-H1975 IC50 = 1063.0 nM 5.97 Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay 24900830
A549 IC50 = 1244.0 nM 5.91 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 24900830
NON-PROTEIN TARGET IC50 = 2581.0 nM 5.59 Cytotoxicity against human HCC827 cells after 48 hrs by MTT assay 24900830
Epidermal growth factor receptor IC50 = 7670.0 nM 5.12 Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substra... 24900830

Literature References

PubMed DOI Target Context # Activities
24900830 10.1021/ml4003309 Epidermal growth factor receptor 3
24900830 10.1021/ml4003309 Hepatocyte growth factor receptor 3
24900830 10.1021/ml4003309 Insulin receptor 1
24900830 10.1021/ml4003309 A549 1
24900830 10.1021/ml4003309 NON-PROTEIN TARGET 1
24900830 10.1021/ml4003309 NCI-H1975 1
24900830 10.1021/ml4003309 NCI-H1993 1
24900830 10.1021/ml4003309 ADMET 1

Data from ChEMBL 36 via Core Engine