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Compound Detail

CHEMBL44746

KHELLIN
🧪 Phase II
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🧪 Phase II
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44746
Name KHELLIN
Phase Phase II
Structure Type MOL
InChI Key HSMPDPBYAYSOBC-UHFFFAOYSA-N

Known Names

Ammivin Coronin Kelina Khellin Khelline Khelloyd NSC-25509 NSC-37744 Viscardan
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
9
Known Names

Molecular Properties

260.2
MW (Da)
2.86
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C14H12O5
MW 260.24
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 1.51

Activity Summary

IC50 5 meas. best 7.4
Ki 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 Ki 7.51 7.51 31.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.4 7.4 40.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 5.42 5.42 3800.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.4 5.4 4020.0 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 Ki = 31.0 nM 7.51 Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... 30108931
Cytochrome P450 1A2 IC50 = 40.0 nM 7.4 Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... 30108931
Cytochrome P450 1A1 Ki = 3800.0 nM 5.42 Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 30108931
Cytochrome P450 1A1 IC50 = 4020.0 nM 5.4 Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 30108931
Cytochrome P450 1B1 IC50 = 34600.0 nM 4.46 Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 30108931

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
25740159 10.1016/j.bmcl.2015.02.013 No relevant target 9
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
30108931 10.1039/C7MD00388A Cytochrome P450 1A1 4
11859002 10.1016/s0960-894x(02)00015-x Rattus norvegicus 3
30108931 10.1039/C7MD00388A Cytochrome P450 1A2 3
20014752 10.1021/tx900326k Hepatotoxicity 3
6644736 10.1021/jm00366a002 Unchecked 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
30108931 10.1039/C7MD00388A Cytochrome P450 2D6 2
30108931 10.1039/C7MD00388A Cytochrome P450 1B1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30108931 10.1039/C7MD00388A Cytochrome P450 3A4 2
30108931 10.1039/C7MD00388A Cytochrome P450 2C9 2
30108931 10.1039/C7MD00388A Cytochrome P450 2C19 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2

Data from ChEMBL 36 via Core Engine