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Compound Detail

CHEMBL101035

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101035
Phase Preclinical
Structure Type MOL
InChI Key FRZNJFWQVYAVCE-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.83
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N5O3
MW 477.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -2.00

Activity Summary

IC50 5 meas. best 5.75
Kd 3 meas. best 7.06
EC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 7.06 6.785 88.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 6.52 6.52 300.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 5.75 5.325 1800.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.64 5.45 2300.0 2
MAP kinase p38
CHEMBL2094115
 EC50 5.21 5.21 6200.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 88.0 nM 7.06 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
Mitogen-activated protein kinase 14 Kd = 300.0 nM 6.52 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
MAP kinase p38 Kd = 310.0 nM 6.51 Binding affinity against human Mitogen-activated protein kinase p38 12086485
Mitogen-activated protein kinase 9 IC50 = 1800.0 nM 5.75 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 2300.0 nM 5.64 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 5500.0 nM 5.26 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858
MAP kinase p38 EC50 = 6200.0 nM 5.21 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485
Unchecked IC50 = 10300.0 nM 4.99 Inhibition of Ustilago maydis GSK-3beta using Ser/Thr 6 peptide as substrate pre... 33499592
Mitogen-activated protein kinase 9 IC50 = 12600.0 nM 4.9 Inhibition of JNK2 active form by HTRF assay 19928858

Literature References

PubMed DOI Target Context # Activities
12086485 10.1021/jm020057r MAP kinase p38 3
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 2
19928858 10.1021/jm901297e Mitogen-activated protein kinase 9 2
33499592 10.1021/acs.jmedchem.0c01568 Glycogen synthase kinase-3 beta 1
33499592 10.1021/acs.jmedchem.0c01568 Unchecked 1

Data from ChEMBL 36 via Core Engine