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Compound Detail

CHEMBL593207

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COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593207
Phase Preclinical
Structure Type MOL
InChI Key OSPIHNUGEOGEEL-JXMROGBWSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.92
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O4
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

Ki 4 meas. best 8.29
IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 8.29 8.29 5.1 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.93 7.93 11.8 2
K562
CHEMBL385
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 5.13 nM 8.29 Binding affinity to human CA1 assessed as inhibition constant using 4-nitropheny... 33121862
Carbonic anhydrase 1 Ki = 5.13 nM 8.29 Inhibition of human CA1 32795767
Carbonic anhydrase 2 Ki = 11.77 nM 7.93 Binding affinity to human CA2 assessed as inhibition constant using 4-nitropheny... 33121862
Carbonic anhydrase 2 Ki = 11.77 nM 7.93 Inhibition of human CA2 32795767
K562 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593

Literature References

PubMed DOI Target Context # Activities
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
23229055 10.1016/j.ejmech.2012.10.038 Dickeya chrysanthemi 1
32795767 10.1016/j.ejmech.2020.112666 Carbonic anhydrase 2 1
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 1 1
23229055 10.1016/j.ejmech.2012.10.038 Bacillus thuringiensis 1
23229055 10.1016/j.ejmech.2012.10.038 Bacillus pumilus 1
23229055 10.1016/j.ejmech.2012.10.038 Klebsiella pneumoniae 1
23229055 10.1016/j.ejmech.2012.10.038 Staphylococcus aureus 1
23229055 10.1016/j.ejmech.2012.10.038 Pseudomonas aeruginosa 1
23229055 10.1016/j.ejmech.2012.10.038 Radical scavenging activity 1
23229055 10.1016/j.ejmech.2012.10.038 Athelia rolfsii 1
23229055 10.1016/j.ejmech.2012.10.038 Rhizoctonia solani 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
23229055 10.1016/j.ejmech.2012.10.038 Xanthomonas oryzae 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
20064725 10.1016/j.bmc.2009.11.066 PANC-1 1

Data from ChEMBL 36 via Core Engine