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Compound Detail

CHEMBL453375

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C[C@H]1CCCC(=O)[C@@H](C)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453375
Phase Preclinical
Structure Type MOL
InChI Key UUJWDQDIRVJCGT-KMEVASEGSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.83
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O5
MW 332.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.91

Activity Summary

IC50 1 meas. best 6.68
Ki 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonyl reductase [NADPH] 1
CHEMBL5586
 Ki 7.4 7.4 40.0 1
Carbonyl reductase [NADPH] 1
CHEMBL5586
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonyl reductase [NADPH] 1 Ki = 40.0 nM 7.4 Binding affinity to human recombinant carbonyl reductase 1 expressed in Escheric... 19097799
Carbonyl reductase [NADPH] 1 IC50 = 210.0 nM 6.68 Binding affinity to human recombinant carbonyl reductase 1 expressed in Escheric... 19097799

Literature References

PubMed DOI Target Context # Activities
19097799 10.1016/j.bmc.2008.11.076 Carbonyl reductase [NADPH] 1 5
19097799 10.1016/j.bmc.2008.11.076 Carbonyl reductase [NADPH] 3 3
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase 3 1
19097799 10.1016/j.bmc.2008.11.076 Heat shock protein HSP90 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase PAK 6 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase PLK4 1
19097799 10.1016/j.bmc.2008.11.076 Casein kinase I isoform gamma-1 1
19097799 10.1016/j.bmc.2008.11.076 Dual specificity mitogen-activated protein kinase kinase 6 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase 10 1
19097799 10.1016/j.bmc.2008.11.076 STE20-like serine/threonine-protein kinase 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase pim-1 1
19097799 10.1016/j.bmc.2008.11.076 Mitogen-activated protein kinase kinase kinase 5 1
19097799 10.1016/j.bmc.2008.11.076 Tyrosine-protein kinase Fes/Fps 1
19097799 10.1016/j.bmc.2008.11.076 Unchecked 1
19097799 10.1016/j.bmc.2008.11.076 Mitogen-activated protein kinase 11 1
19097799 10.1016/j.bmc.2008.11.076 Mitogen-activated protein kinase 6 1
19097799 10.1016/j.bmc.2008.11.076 Cyclin-G-associated kinase 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase pim-3 1
19097799 10.1016/j.bmc.2008.11.076 Serine/threonine-protein kinase pim-2 1

Data from ChEMBL 36 via Core Engine