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Compound Detail

CHEMBL568875

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Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568875
Phase Preclinical
Structure Type MOL
InChI Key RYCUVZMYBSSMAE-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
5.78
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN4O
MW 382.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.24

Activity Summary

IC50 6 meas. best 6.74
Kd 1 meas. best 7.82
Ki 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 7.82 7.82 15.0 1
Mitogen-activated protein kinase 14
CHEMBL2336
 Ki 7.7 7.7 20.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 6.74 6.415 183.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.36 6.125 440.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.92 5.905 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Discoidin domain-containing receptor 2 Kd = 15.0 nM 7.82 Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... 24754677
Mitogen-activated protein kinase 14 Ki = 20.0 nM 7.7 Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 res... -
Discoidin domain-containing receptor 2 IC50 = 183.0 nM 6.74 Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... 24754677
Mitogen-activated protein kinase 9 IC50 = 440.0 nM 6.36 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Discoidin domain-containing receptor 2 IC50 = 808.0 nM 6.09 Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... 24754677
Mitogen-activated protein kinase 14 IC50 = 1200.0 nM 5.92 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858
Mitogen-activated protein kinase 14 IC50 = 1300.0 nM 5.89 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 9 IC50 = 1300.0 nM 5.89 Inhibition of JNK2 active form by HTRF assay 19928858

Literature References

PubMed DOI Target Context # Activities
24754677 10.1021/jm500167q Discoidin domain-containing receptor 2 3
- 10.1039/C6MD00262E 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

Data from ChEMBL 36 via Core Engine