Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4457447

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457447
Phase Preclinical
Structure Type MOL
InChI Key QCVAULIYZATFDX-UHFFFAOYSA-N
2
Targets
26
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

609.1
MW (Da)
8.10
ALogP
8
HBA
2
HBD
96.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26ClFN4O3S2
MW 609.15
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.55

Activity Summary

Kd 20 meas. best 8.32
IC50 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 8.32 7.5 4.8 20
Epidermal growth factor receptor
CHEMBL203
 IC50 7.96 7.11 10.9 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.8 6.53 160.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.435 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 0.8933 hr Rattus norvegicus
T1/2 0.955 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 4.8 nM 8.32 Binding affinity to human partial length EGFR L861Q mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 5.7 nM 8.24 Binding affinity to human partial length EGFR G719C mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 7.9 nM 8.1 Binding affinity to human partial length EGFR L747-E749del/A750P mutant expresse... 31023512
Epidermal growth factor receptor Kd = 9.6 nM 8.02 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 9.6 nM 8.02 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 10.0 nM 8.0 Binding affinity to human partial length EGFR S752-I759 deletion mutant expresse... 31023512
Epidermal growth factor receptor IC50 = 10.9 nM 7.96 Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... 31023512
Epidermal growth factor receptor Kd = 12.0 nM 7.92 Binding affinity to human partial length EGFR L747-S752del/P753S mutant expresse... 31023512
Epidermal growth factor receptor Kd = 13.0 nM 7.89 Binding affinity to human partial length EGFR L747-T751del/Sins mutant expressed... 31023512
Epidermal growth factor receptor Kd = 14.0 nM 7.85 Binding affinity to human partial length EGFR G719S mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor Kd = 48.0 nM 7.32 Binding affinity to human partial length EGFR E746-A750 deletion mutant expresse... 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 = 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 IC50 = 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 = 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 = 50.0 nM 7.3 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 14
31023512 10.1016/j.bmcl.2019.04.029 ADMET 5
31023512 10.1016/j.bmcl.2019.04.029 CCRF-CEM 3
31023512 10.1016/j.bmcl.2019.04.029 NCI-H460 3
31023512 10.1016/j.bmcl.2019.04.029 NCI-H322M 3
31023512 10.1016/j.bmcl.2019.04.029 MOLT-4 3
31023512 10.1016/j.bmcl.2019.04.029 A549 3
31023512 10.1016/j.bmcl.2019.04.029 Tyrosine-protein kinase Tec 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 2C19 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 2C9 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 2C8 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 2B6 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 3A4 1
31023512 10.1016/j.bmcl.2019.04.029 Cytochrome P450 1A2 1
31023512 10.1016/j.bmcl.2019.04.029 Tyrosine-protein kinase ITK/TSK 1
31023512 10.1016/j.bmcl.2019.04.029 Cytoplasmic tyrosine-protein kinase BMX 1
31023512 10.1016/j.bmcl.2019.04.029 Tyrosine-protein kinase BTK 1
31023512 10.1016/j.bmcl.2019.04.029 Unchecked 1
31023512 10.1016/j.bmcl.2019.04.029 Tyrosine-protein kinase Blk 1
31023512 10.1016/j.bmcl.2019.04.029 Tyrosine-protein kinase TXK 1

Data from ChEMBL 36 via Core Engine