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Compound Detail

CHEMBL204860

MATRINE
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O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204860
Name MATRINE
Phase Preclinical
Structure Type MOL
InChI Key ZSBXGIUJOOQZMP-JLNYLFASSA-N
13
Targets
63
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
1.87
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.65
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 C15H24N2O
MW 248.37
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.17

Activity Summary

IC50 61 meas. best 5.62
Kd 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.62 5.62 2370.0 1
NB-4
CHEMBL614188
 IC50 5.58 5.58 2660.0 1
A549
CHEMBL392
 IC50 5.5 5.5 3150.0 1
HL-60
CHEMBL383
 IC50 5.44 5.44 3660.0 1
MDA-MB-231
CHEMBL400
 IC50 5.38 5.38 4150.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.2 5.2 6270.0 1
NCI-H460
CHEMBL396
 IC50 5.15 5.15 7030.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7260.0 1
Calu-3
CHEMBL614534
 IC50 5.12 5.12 7540.0 1
HeLa
CHEMBL399
 IC50 5.09 5.09 8120.0 1
L02
CHEMBL4296457
 IC50 4.63 4.63 23590.0 1
HT-29
CHEMBL384
 IC50 4.54 4.54 28600.0 1
PANC-1
CHEMBL614139
 IC50 4.54 4.54 28600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5113.1 ng.hr.mL-1 Mus musculus
AUC 5170.7 ng.hr.mL-1 Mus musculus
AUC 120.5 ng.hr.mL-1 Mus musculus
AUC 123.7 ng.hr.mL-1 Mus musculus
AUC 3667.7 ng.hr.mL-1 Mus musculus
AUC 5371.8 ng.hr.mL-1 Mus musculus
AUC 1477.3 ng.hr.mL-1 Mus musculus
AUC 1651.6 ng.hr.mL-1 Mus musculus
AUC 1660.4 ng.hr.mL-1 Mus musculus
AUC 2254.0 ng.hr.mL-1 Mus musculus
CL 13.33 mL.min-1.kg-1 Mus musculus
Cmax 15819.14 nM Mus musculus
Cmax 216.61 nM Mus musculus
Cmax 2855.01 nM Mus musculus
Cmax 3285.02 nM Mus musculus
Cmax 2221.69 nM Mus musculus
F 9.0 % Mus musculus
MRT 1.8 hr Mus musculus
MRT 3.6 hr Mus musculus
MRT 4.5 hr Mus musculus
MRT 5.3 hr Mus musculus
MRT 8.0 hr Mus musculus
T1/2 7.5 hr Mus musculus
T1/2 3.8 hr Mus musculus
T1/2 7.5 hr Mus musculus
T1/2 7.3 hr Mus musculus
T1/2 8.2 hr Mus musculus
Tmax 0.4 hr Mus musculus
Tmax 0.7 hr Mus musculus
Tmax 0.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2370.0 nM 5.62 Antiproliferative activity against human U937 cells after 24 hrs by MTT assay 30359819
NB-4 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human NB4 cells after 24 hrs by MTT assay 30359819
A549 IC50 = 3150.0 nM 5.5 Antiproliferative activity against human A549 cells by CCK8 assay 34922028
HL-60 IC50 = 3660.0 nM 5.44 Antiproliferative activity against human HL60 cells after 24 hrs by MTT assay 30359819
MDA-MB-231 IC50 = 4150.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells by CCK8 assay 34922028
NCI-H1650 IC50 = 6270.0 nM 5.2 Antiproliferative activity against human H1650 cells by CCK8 assay 34922028
NCI-H460 IC50 = 7030.0 nM 5.15 Antiproliferative activity against human H460 cells by CCK8 assay 34922028
MCF7 IC50 = 7260.0 nM 5.14 Antiproliferative activity against human MCF7 cells by CCK8 assay 34922028
Calu-3 IC50 = 7540.0 nM 5.12 Antiproliferative activity against human Calu-3 cells by CCK8 assay 34922028
HeLa IC50 = 8120.0 nM 5.09 Antiproliferative activity against human HeLa cells by CCK8 assay 34922028
L02 IC50 = 23590.0 nM 4.63 Cytotoxicity against human L02 cells by CCK8 assay 34922028
PANC-1 IC50 = 28600.0 nM 4.54 Antiproliferative activity against human PANC1 cells by MTT assay 30359819
HT-29 IC50 = 28600.0 nM 4.54 Antiproliferative activity against human HT-29 cells by MTT assay 30359819

Literature References

PubMed DOI Target Context # Activities
34463097 10.1021/acs.jnatprod.1c00501 ADMET 35
30359819 10.1016/j.ejmech.2018.10.037 HT-29 27
30359819 10.1016/j.ejmech.2018.10.037 Unchecked 27
30359819 10.1016/j.ejmech.2018.10.037 RPMI-8226 11
30359819 10.1016/j.ejmech.2018.10.037 HepG2 10
34922028 10.1016/j.bmcl.2021.128503 A549 9
30359819 10.1016/j.ejmech.2018.10.037 UMR108 9
30359819 10.1016/j.ejmech.2018.10.037 SGC-7901 8
30359819 10.1016/j.ejmech.2018.10.037 D341 cell line 7
30359819 10.1016/j.ejmech.2018.10.037 KYSE-150 cell line 7
26189894 10.1016/j.bmcl.2015.06.097 Mus musculus 6
30359819 10.1016/j.ejmech.2018.10.037 PC-3 5
30359819 10.1016/j.ejmech.2018.10.037 M21 5
30359819 10.1016/j.ejmech.2018.10.037 MCF7 5
30359819 10.1016/j.ejmech.2018.10.037 PANC-1 5
30359819 10.1016/j.ejmech.2018.10.037 BXPC-3 4
30359819 10.1016/j.ejmech.2018.10.037 CCRF-CEM 4
30359819 10.1016/j.ejmech.2018.10.037 C-33-A 4
16364643 10.1016/j.bmcl.2005.11.073 Hepatitis B virus 4
30359819 10.1016/j.ejmech.2018.10.037 A549 3

Data from ChEMBL 36 via Core Engine