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Compound Detail

CHEMBL4071151

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C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071151
Phase Preclinical
Structure Type MOL
InChI Key XXFDMGXYEIKFNZ-SNVBAGLBSA-N
7
Targets
11
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
0.74
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.90

Activity Summary

IC50 7 meas. best 7.52
EC50 4 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.16 5.998 690.0 5
HCC827
CHEMBL4296422
 EC50 5.69 5.69 2050.0 1
NCI-H1975
CHEMBL614348
 EC50 4.79 4.79 16200.0 1
A549
CHEMBL392
 EC50 4.55 4.55 28300.0 1
A-431
CHEMBL614069
 EC50 4.53 4.53 29600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.7 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 7 IC50 = 30.0 nM 7.52 Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (un... 35912476
Unchecked IC50 = 40.0 nM 7.4 Inhibition of N-terminal His-tagged MKK7 beta1 S273D/T275D double mutant (unknow... 30768270
Epidermal growth factor receptor IC50 = 690.0 nM 6.16 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Epidermal growth factor receptor IC50 = 693.0 nM 6.16 Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay 30768270
Epidermal growth factor receptor IC50 = 960.0 nM 6.02 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
Epidermal growth factor receptor IC50 = 1489.0 nM 5.83 Inhibition of wild type EGFR (unknown origin) by HTRF assay 30768270
Epidermal growth factor receptor IC50 = 1500.0 nM 5.82 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
HCC827 EC50 = 2050.0 nM 5.69 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
NCI-H1975 EC50 = 16200.0 nM 4.79 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A549 EC50 = 28300.0 nM 4.55 Antiproliferative activity against human A549 cells harboring KRAS-G12S mutant i... 28853575
A-431 EC50 = 29600.0 nM 4.53 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575

Literature References

PubMed DOI Target Context # Activities
35912476 10.1021/acs.jmedchem.1c02206 Dual specificity mitogen-activated protein kinase kinase 7 4
28853575 10.1021/acs.jmedchem.7b00515 Epidermal growth factor receptor 3
28853575 10.1021/acs.jmedchem.7b00515 Unchecked 2
30768270 10.1021/acs.jmedchem.9b00102 Epidermal growth factor receptor 2
28853575 10.1021/acs.jmedchem.7b00515 A-431 1
28853575 10.1021/acs.jmedchem.7b00515 HCC827 1
28853575 10.1021/acs.jmedchem.7b00515 NCI-H1975 1
28853575 10.1021/acs.jmedchem.7b00515 A549 1
30768270 10.1021/acs.jmedchem.9b00102 Unchecked 1
30768270 10.1021/acs.jmedchem.9b00102 Dual specificity mitogen-activated protein kinase kinase 7 1
35912476 10.1021/acs.jmedchem.1c02206 No relevant target 1

Data from ChEMBL 36 via Core Engine