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Compound Detail

CHEMBL4071576

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Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071576
Phase Preclinical
Structure Type MOL
InChI Key VKGZTIYOOVDXAF-QGZVFWFLSA-N
2
Targets
8
Activities
2
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.48
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N8O
MW 442.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 9.3
Kd 2 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 Kd 9.8 9.45 0.2 2
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.3 8.4325 0.5 4
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 7.92 7.565 12.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.8 mL.min-1.g-1 Homo sapiens
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Canis lupus familiaris
F 31.0 % Rattus norvegicus
F 87.0 % Canis lupus familiaris
Fu 0.127 - Homo sapiens
Fu 0.249 - Rattus norvegicus
Ka 1.3 10'-6/M/s Homo sapiens
Ka 1.9 10'-6/M/s Homo sapiens
T1/2 0.1983 hr Homo sapiens
T1/2 0.6167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 Kd = 0.1585 nM 9.8 Binding affinity to MEK-activated phosphorylated biotinylated ERK2 (unknown orig... 31710489
Mitogen-activated protein kinase 1 IC50 = 0.5 nM 9.3 Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP 28376306
Mitogen-activated protein kinase 1 IC50 = 0.5 nM 9.3 Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrat... 31710489
Mitogen-activated protein kinase 1 Kd = 0.7943 nM 9.1 Binding affinity to non-phosphorylated biotinylated ERK2 (unknown origin) by SPR... 31710489
Mitogen-activated protein kinase 1 IC50 = 12.0 nM 7.92 Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as d... 28376306
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 12.0 nM 7.92 Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphory... 31710489
Mitogen-activated protein kinase 1 IC50 = 62.0 nM 7.21 Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as d... 28376306
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 62.0 nM 7.21 Inhibition of ERK1/2 in human A375 cells assessed as inhibition of RSK phosphory... 31710489

Literature References

PubMed DOI Target Context # Activities
31710489 10.1021/acs.jmedchem.9b01295 Mitogen-activated protein kinase 1 10
28376306 10.1021/acs.jmedchem.7b00267 Mitogen-activated protein kinase 1 4
28376306 10.1021/acs.jmedchem.7b00267 ADMET 4
28376306 10.1021/acs.jmedchem.7b00267 Rattus norvegicus 3
28376306 10.1021/acs.jmedchem.7b00267 Canis familiaris 3
28376306 10.1021/acs.jmedchem.7b00267 No relevant target 2
28376306 10.1021/acs.jmedchem.7b00267 Mus musculus 2
28376306 10.1021/acs.jmedchem.7b00267 Plasma 2
31710489 10.1021/acs.jmedchem.9b01295 Mitogen-activated protein kinase; ERK1/ERK2 2
31710489 10.1021/acs.jmedchem.9b01295 No relevant target 2
28376306 10.1021/acs.jmedchem.7b00267 Dual specificity mitogen-activated protein kinase kinase 1 1
28376306 10.1021/acs.jmedchem.7b00267 Liver 1
28376306 10.1021/acs.jmedchem.7b00267 Calu-6 1

Data from ChEMBL 36 via Core Engine