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Compound Detail

CHEMBL540397

MAKALUVAMINE C
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C[N+]1=C2C=C(N)C(=O)c3[nH]cc(c32)CC1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540397
Name MAKALUVAMINE C
Phase Preclinical
Structure Type MOL
InChI Key XASNEYQFDOSNIH-UHFFFAOYSA-N
Parent Compound CHEMBL449208
Active Moiety CHEMBL449208
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

202.2
MW (Da)
0.04
ALogP
2
HBA
2
HBD
61.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClN3O
MW 237.69
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 2.85

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XRS6
CHEMBL614060
 IC50 7.1 7.1 80.0 1
HCT-116
CHEMBL394
 IC50 5.96 5.96 1089.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XRS6 IC50 = 80.0 nM 7.1 Cytotoxicity against Chinese hamster Xrs-6 cells 22686608
HCT-116 IC50 = 1089.0 nM 5.96 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 15332840

Literature References

PubMed DOI Target Context # Activities
15332840 10.1021/np034084b HCT-116 1
18598078 10.1021/np8002113 HCT-116 1
22686608 10.1021/jm3002795 HCT-116 1
22686608 10.1021/jm3002795 XRS6 1

Data from ChEMBL 36 via Core Engine