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Compound Detail

CHEMBL4517633

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N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517633
Phase Preclinical
Structure Type MOL
InChI Key CRSYKTDYLTZPGM-QFIPXVFZSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

641.1
MW (Da)
5.90
ALogP
10
HBA
4
HBD
136.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26ClFN4O5S2
MW 641.15
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.19

Activity Summary

IC50 15 meas. best 9.35
Kd 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 9.35 8.325 0.5 2
Epidermal growth factor receptor
CHEMBL203
 Kd 9.15 8.4375 0.7 4
Epidermal growth factor receptor
CHEMBL203
 IC50 8.82 7.217 1.5 10
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.78 6.6067 167.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-4 IC50 = 0.45 nM 9.35 Inhibition of HER4 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Epidermal growth factor receptor Kd = 0.7 nM 9.15 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor IC50 = 1.5 nM 8.82 Inhibition of wild type EGFR (unknown origin) in presence of radiolabelled gamma... 32631510
Epidermal growth factor receptor Kd = 1.9 nM 8.72 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 8.4 nM 8.08 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... 31023512
Epidermal growth factor receptor Kd = 16.0 nM 7.8 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Receptor tyrosine-protein kinase erbB-4 IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 51.0 nM 7.29 Inhibition of EGFR L858R mutant (unknown origin) in presence of radiolabelled ga... 32631510
Epidermal growth factor receptor IC50 = 125.0 nM 6.9 Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reti... 31023512
Receptor tyrosine-protein kinase erbB-2 IC50 = 167.0 nM 6.78 Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lys... 31023512
Receptor tyrosine-protein kinase erbB-2 IC50 = 167.0 nM 6.78 Inhibition of HER2 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Epidermal growth factor receptor IC50 = 204.0 nM 6.69 Inhibition of EGFR ex19del mutant (unknown origin) in presence of radiolabelled ... 32631510
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 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 Epidermal growth factor receptor 8
32631510 10.1016/j.bmcl.2020.127288 Epidermal growth factor receptor 4
32631510 10.1016/j.bmcl.2020.127288 Unchecked 4
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
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-2 1
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-4 1

Data from ChEMBL 36 via Core Engine