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Quick search ChEMBL 36
Compound Detail

CHEMBL445279

(+)-MAACKIAIN
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Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445279
Name (+)-MAACKIAIN
Phase Preclinical
Structure Type MOL
InChI Key HUKSJTUUSUGIDC-BDJLRTHQSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.73
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O5
MW 284.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 2.06

Activity Summary

IC50 4 meas. best 6.7
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.24 5700.0 1
Jurkat
CHEMBL397
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 200.0 nM 6.7 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 18468732
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 Cytotoxicity against human K562-Lucena 1 cells assessed as cell viability after ... 18468732
Jurkat IC50 = 7600.0 nM 5.12 Cytotoxicity against human Jurkat cells assessed as cell viability after 72 hrs ... 18468732

Literature References

PubMed DOI Target Context # Activities
27584977 10.1021/acs.jnatprod.6b00444 NON-PROTEIN TARGET 7
11720542 10.1021/np0103158 KB 1
8691215 10.1021/np50126a030 Nucleic Acid 1
8691215 10.1021/np50126a030 KB 1
9748386 10.1021/np980041x Plasmodium falciparum 1
18468732 10.1016/j.ejmech.2008.01.027 HL-60 1
18468732 10.1016/j.ejmech.2008.01.027 NON-PROTEIN TARGET 1
18468732 10.1016/j.ejmech.2008.01.027 Jurkat 1
18468732 10.1016/j.ejmech.2008.01.027 K562 1
18468732 10.1016/j.ejmech.2008.01.027 Daudi 1
19572738 10.1021/np900144c Plasmodium falciparum 1
19572738 10.1021/np900144c CHO 1

Data from ChEMBL 36 via Core Engine