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Compound Detail

CHEMBL4849877

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COc1ccc2c(c1)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849877
Phase Preclinical
Structure Type MOL
InChI Key BIKKFRNAWPZBQE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
1.63
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8O3
MW 188.18
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.67

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.64 4.64 22690.0 1
KB
CHEMBL398
 IC50 4.47 4.47 33900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 22690.0 nM 4.64 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 33900.0 nM 4.47 Cytotoxicity against human KB cells 33766765

Literature References

PubMed DOI Target Context # Activities
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1
35687347 10.1021/acs.jnatprod.1c01222 HCC1954 1
35687347 10.1021/acs.jnatprod.1c01222 HCT-116 1
35687347 10.1021/acs.jnatprod.1c01222 MCF7 1
35687347 10.1021/acs.jnatprod.1c01222 MOLM-13 1
35687347 10.1021/acs.jnatprod.1c01222 MV4-11 1
35687347 10.1021/acs.jnatprod.1c01222 K562 1
35687347 10.1021/acs.jnatprod.1c01222 BT-549 1
35687347 10.1021/acs.jnatprod.1c01222 CAL-51 1

Data from ChEMBL 36 via Core Engine