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Compound Detail

CHEMBL22533

DICTAMNINE
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COc1c2ccccc2nc2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22533
Name DICTAMNINE
Phase Preclinical
Structure Type MOL
InChI Key WIONIXOBNMDJFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
28
PK Parameters
20
Publications
0
Known Names

Molecular Properties

199.2
MW (Da)
2.99
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H9NO2
MW 199.21
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness 0.66

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.26 4.26 55200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 24.5 ng.hr.mL-1 Mus musculus
AUC 24.8 ng.hr.mL-1 Mus musculus
AUC 0.1 ng.hr.mL-1 Mus musculus
AUC 8.0 ng.hr.mL-1 Mus musculus
AUC 9.4 ng.hr.mL-1 Mus musculus
AUC 1.0 ng.hr.mL-1 Mus musculus
AUC 23.2 ng.hr.mL-1 Mus musculus
AUC 31.4 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
Cmax 170.67 nM Mus musculus
Cmax 1.004 nM Mus musculus
Cmax 21.08 nM Mus musculus
Cmax 9.538 nM Mus musculus
Cmax 19.08 nM Mus musculus
F 3.9 % Mus musculus
MRT 0.5 hr Mus musculus
MRT 0.4 hr Mus musculus
MRT 3.6 hr Mus musculus
MRT 0.4 hr Mus musculus
MRT 11.7 hr Mus musculus
T1/2 0.4 hr Mus musculus
T1/2 2.6 hr Mus musculus
T1/2 5.2 hr Mus musculus
Tmax 0.3 hr Mus musculus
Tmax 0.4 hr Mus musculus
Tmax 0.2 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 0.6 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 55200.0 nM 4.26 Growth inhibition of human HepG2 cells after 48 hrs by WST-8 based CCK8 assay 22093759

Literature References

PubMed DOI Target Context # Activities
11879018 10.1021/jf010838l Tribolium castaneum 54
34463097 10.1021/acs.jnatprod.1c00501 ADMET 31
11879018 10.1021/jf010838l Sitophilus zeamais 27
6195312 10.1021/np50028a027 CHO 7
11076549 10.1021/np0000318 Unchecked 4
11076549 10.1021/np0000318 Raji 4
18211005 10.1021/np070594k NON-PROTEIN TARGET 2
34463097 10.1021/acs.jnatprod.1c00501 SCC-9 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
11312924 10.1021/jm001007u N1E-115 2
- 10.1007/s00044-011-9581-9 Acetylcholinesterase 2
18564877 10.1021/np700719e Mycobacterium tuberculosis 1
34463097 10.1021/acs.jnatprod.1c00501 CAL-27 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
22093759 10.1016/j.ejmech.2011.10.047 HepG2 1
10924184 10.1021/np000012y Candida albicans 1
10924184 10.1021/np000012y Staphylococcus aureus 1
10924184 10.1021/np000012y Bacillus subtilis 1
10924184 10.1021/np000012y Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine