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Compound Detail

CHEMBL4513286

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CC(=O)SCC(CSC(C)=O)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC[C@H](O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513286
Phase Preclinical
Structure Type MOL
InChI Key LHJVOUDPKROHFZ-AREMUKBSSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

727.2
MW (Da)
6.07
ALogP
12
HBA
4
HBD
170.9
PSA (Ų)
0.11
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32ClFN4O7S2
MW 727.24
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.06

Activity Summary

Kd 6 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 8.68 7.6617 2.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 2.1 nM 8.68 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 5.9 nM 8.23 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 58.0 nM 7.24 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 60.0 nM 7.22 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512

Literature References

PubMed DOI Target Context # Activities
31023512 10.1016/j.bmcl.2019.04.029 Epidermal growth factor receptor 6

Data from ChEMBL 36 via Core Engine