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Compound Detail

CHEMBL234658

AAPTAMINE
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COc1cc2ccnc3c2c(c1OC)NC=C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234658
Name AAPTAMINE
Phase Preclinical
Structure Type MOL
InChI Key IVXSXOFPZFVZTM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.65
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.86
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 C13H12N2O2
MW 228.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.90

Activity Summary

IC50 4 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L5178Y
CHEMBL614720
 IC50 5.08 5.08 8300.0 1
HeLa
CHEMBL399
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L5178Y IC50 = 8300.0 nM 5.08 Cytotoxic activity against mouse L5178Y cells by MTT assay 23282083
HeLa IC50 = 19000.0 nM 4.72 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 33170001

Literature References

PubMed DOI Target Context # Activities
34128674 10.1021/acs.jmedchem.0c02026 Unchecked 6
20451377 10.1016/j.bmcl.2010.04.029 Unchecked 5
23282083 10.1021/np300794b L5178Y 2
38278079 10.1016/j.ejmech.2024.116152 Unchecked 2
12762791 10.1021/np0204038 HL-60 1
20451377 10.1016/j.bmcl.2010.04.029 HeLa 1
10514310 10.1021/np990156g HT-29 1
10514310 10.1021/np990156g A549 1
10514310 10.1021/np990156g NON-PROTEIN TARGET 1
10514310 10.1021/np990156g P388 1
12762791 10.1021/np0204038 Radical scavenging activity 1
17291748 10.1016/j.bmcl.2007.01.052 Unchecked 1
15043446 10.1021/np0204592 P388 1
15043446 10.1021/np0204592 OVCAR-3 1
15043446 10.1021/np0204592 SF-295 1
15043446 10.1021/np0204592 A498 1
15043446 10.1021/np0204592 NCI-H460 1
15043446 10.1021/np0204592 KM-20L2 1
15043446 10.1021/np0204592 SK-MEL-5 1
17716892 10.1016/j.bmcl.2007.08.007 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine