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Compound Detail

CHEMBL598038

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COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598038
Phase Preclinical
Structure Type MOL
InChI Key BYKMGEQBYKFXLS-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
3.52
ALogP
6
HBA
0
HBD
87.9
PSA (Ų)
0.33
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 C18H17NO6
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GTPase KRas
CHEMBL2189121
 IC50 5.15 5.15 7010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GTPase KRas IC50 = 7010.0 nM 5.15 Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... 32276831

Literature References

PubMed DOI Target Context # Activities
32276831 10.1016/j.bmcl.2020.127144 GTPase KRas 15
32276831 10.1016/j.bmcl.2020.127144 GTPase HRas 3
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
- 10.1007/s00044-012-0385-3 Mycobacterium tuberculosis 2
32276831 10.1016/j.bmcl.2020.127144 BXPC-3 1
20064725 10.1016/j.bmc.2009.11.066 ACHN 1
32276831 10.1016/j.bmcl.2020.127144 NCI-H1299 1
32276831 10.1016/j.bmcl.2020.127144 MIA PaCa-2 1
32276831 10.1016/j.bmcl.2020.127144 HPAF-II 1
32276831 10.1016/j.bmcl.2020.127144 PANC-1 1
32276831 10.1016/j.bmcl.2020.127144 Panc1005 1
32276831 10.1016/j.bmcl.2020.127144 A549 1
32276831 10.1016/j.bmcl.2020.127144 NCI-H358 1
32276831 10.1016/j.bmcl.2020.127144 NCI-H441 1
32276831 10.1016/j.bmcl.2020.127144 ASPC1 1
20064725 10.1016/j.bmc.2009.11.066 ADMET 1
20064725 10.1016/j.bmc.2009.11.066 Radical scavenging activity 1
20064725 10.1016/j.bmc.2009.11.066 HCT-116 1
20064725 10.1016/j.bmc.2009.11.066 NCI-H460 1
20064725 10.1016/j.bmc.2009.11.066 Calu-1 1

Data from ChEMBL 36 via Core Engine