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Compound Detail

CHEMBL5172062

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O=c1c(O)c(-c2cc(O)c(O)c(CO)c2)oc2cc(O)c(O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172062
Phase Preclinical
Structure Type MOL
InChI Key SCVRHYNREMZRDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
1.19
ALogP
9
HBA
7
HBD
171.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O9
MW 348.26
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.71

Activity Summary

IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 12200.0 nM 4.91 Inhibition of JNK1 (unknown origin) 35200035

Literature References

PubMed DOI Target Context # Activities
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine