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Compound Detail

CHEMBL226772

CEPHARANONE B
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COc1cc2c3c(cc4ccccc4c3c1OC)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226772
Name CEPHARANONE B
Phase Preclinical
Structure Type MOL
InChI Key YHQIYHDLBZXUON-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.58
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H13NO3
MW 279.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.81

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.16 5.16 6960.0 1
B-cell
CHEMBL614701
 IC50 5.15 5.15 7110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 6960.0 nM 5.16 Inhibition of ConA-induced BALB/c mouse T cell proliferation 17081761
B-cell IC50 = 7110.0 nM 5.15 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761

Literature References

PubMed DOI Target Context # Activities
19394218 10.1016/j.bmcl.2009.04.020 NON-PROTEIN TARGET 3
17081761 10.1016/j.bmc.2006.10.034 T-cell 2
17081761 10.1016/j.bmc.2006.10.034 ADMET 1
17081761 10.1016/j.bmc.2006.10.034 B-cell 1
17081761 10.1016/j.bmc.2006.10.034 Unchecked 1
19394218 10.1016/j.bmcl.2009.04.020 HCT-15 1
33822610 10.1021/acs.jnatprod.1c00055 BV-2 1

Data from ChEMBL 36 via Core Engine