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Compound Detail

CHEMBL3758602

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CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3758602
Phase Preclinical
Structure Type MOL
InChI Key OWTUZFHMSVAQSQ-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.8
MW (Da)
3.91
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN7O
MW 381.83
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

Ki 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 9.4 8.94 0.4 5

Pharmacokinetic Data

Parameter Value Units Species
CL 74.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 0.4 nM 9.4 Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin) 26639762
Epidermal growth factor receptor Ki = 1.3 nM 8.89 Inhibition of EGFR L858R mutant (unknown origin) 26639762
Epidermal growth factor receptor Ki = 1.3 nM 8.89 Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin) 26639762
Epidermal growth factor receptor Ki = 1.5 nM 8.82 Inhibition of wild type EGFR (unknown origin) 26639762
Epidermal growth factor receptor Ki = 2.0 nM 8.7 Inhibition of EGFR T790M/L858R mutant (unknown origin) 26639762

Literature References

PubMed DOI Target Context # Activities
26639762 10.1016/j.bmcl.2015.11.078 Epidermal growth factor receptor 10
26639762 10.1016/j.bmcl.2015.11.078 MDCK 2
26639762 10.1016/j.bmcl.2015.11.078 Tyrosine-protein kinase JAK2 2
26639762 10.1016/j.bmcl.2015.11.078 Unchecked 2
26639762 10.1016/j.bmcl.2015.11.078 Casein kinase I isoform alpha 2
26639762 10.1016/j.bmcl.2015.11.078 Hepatocyte 2
26639762 10.1016/j.bmcl.2015.11.078 Rattus norvegicus 2
26639762 10.1016/j.bmcl.2015.11.078 Tyrosine-protein kinase ABL1 1
26639762 10.1016/j.bmcl.2015.11.078 Aurora kinase B 1
26639762 10.1016/j.bmcl.2015.11.078 Tyrosine-protein kinase BTK 1
26639762 10.1016/j.bmcl.2015.11.078 CDK2/Cyclin A2 1
26639762 10.1016/j.bmcl.2015.11.078 Cyclin-dependent kinase 5/CDK5 activator 1 1
26639762 10.1016/j.bmcl.2015.11.078 CDK8/Cyclin C 1
26639762 10.1016/j.bmcl.2015.11.078 RAC-alpha serine/threonine-protein kinase 1
26639762 10.1016/j.bmcl.2015.11.078 Macrophage colony-stimulating factor 1 receptor 1
26639762 10.1016/j.bmcl.2015.11.078 Mitogen-activated protein kinase kinase kinase 8 1
26639762 10.1016/j.bmcl.2015.11.078 Mitogen-activated protein kinase 1 1
26639762 10.1016/j.bmcl.2015.11.078 Ephrin type-A receptor 2 1
26639762 10.1016/j.bmcl.2015.11.078 RAF proto-oncogene serine/threonine-protein kinase 1
26639762 10.1016/j.bmcl.2015.11.078 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine