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Compound Detail

CHEMBL4519470

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COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)CC1CCSS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519470
Phase Preclinical
Structure Type MOL
InChI Key FAGAHRRIHCAACY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

533.7
MW (Da)
6.67
ALogP
9
HBA
2
HBD
98.3
PSA (Ų)
0.24
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 C27H27N5O3S2
MW 533.68
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.32 6.87 48.0 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.3 7.165 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 48.0 nM 7.32 Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... 31023512
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 93.0 nM 7.03 Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lys... 31023512
Epidermal growth factor receptor IC50 = 253.0 nM 6.6 Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reti... 31023512
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -

Literature References

PubMed DOI Target Context # Activities
31023512 10.1016/j.bmcl.2019.04.029 NCI-H322M 3
31023512 10.1016/j.bmcl.2019.04.029 CCRF-CEM 3
31023512 10.1016/j.bmcl.2019.04.029 MOLT-4 3
31023512 10.1016/j.bmcl.2019.04.029 A549 2
31023512 10.1016/j.bmcl.2019.04.029 NCI-H460 2
31023512 10.1016/j.bmcl.2019.04.029 Epidermal growth factor receptor 2
31023512 10.1016/j.bmcl.2019.04.029 Receptor tyrosine-protein kinase erbB-2 1
31023512 10.1016/j.bmcl.2019.04.029 Unchecked 1

Data from ChEMBL 36 via Core Engine