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Compound Detail

CHEMBL1328065

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Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1328065
Phase Preclinical
Structure Type MOL
InChI Key MTMNCZKFTUQNJT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.01
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N4O
MW 328.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.83 5.72 149.0 6
Cdc2-related kinase
CHEMBL2169723
 IC50 4.96 4.96 11000.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.22 4.22 60500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 149.0 nM 6.83 Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-... 29136465
Epidermal growth factor receptor IC50 = 149.0 nM 6.83 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 149.0 nM 6.83 Inhibition of human EGFR del19/T790M/C797S mutant assessed as enzyme remaining a... 33243531
Cdc2-related kinase IC50 = 11000.0 nM 4.96 Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) usi... 23063403
Epidermal growth factor receptor IC50 = 24300.0 nM 4.61 Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic d... 29136465
Epidermal growth factor receptor IC50 = 24300.0 nM 4.61 Inhibition of wild type EGFR (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 24300.0 nM 4.61 Inhibition of human wild type EGFR assessed as enzyme remaining activity using p... 33243531
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 60500.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Literature References

PubMed DOI Target Context # Activities
29136465 10.1021/acs.jmedchem.7b01310 Epidermal growth factor receptor 2
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 2
33243531 10.1016/j.ejmech.2020.112995 Epidermal growth factor receptor 2
23063403 10.1016/j.bmcl.2012.09.044 Cdc2-related kinase 1
29136465 10.1021/acs.jmedchem.7b01310 Unchecked 1
34323489 10.1021/acs.jmedchem.1c00876 Unchecked 1

Data from ChEMBL 36 via Core Engine