Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3330902

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330902
Phase Preclinical
Structure Type MOL
InChI Key MNIBGMCDNUOAKK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
5.18
ALogP
8
HBA
6
HBD
150.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N8O4
MW 602.74
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.43 5.43 3700.0 1
HeLa
CHEMBL399
 IC50 4.17 4.17 67000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.16 4.095 69000.0 2
L6
CHEMBL614793
 IC50 4.12 4.12 76600.0 1
CCRF-CEM
CHEMBL382
 IC50 4.06 4.06 87000.0 1
L1210
CHEMBL386
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
Plasmodium falciparum IC50 = 3700.0 nM 5.43 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
HeLa IC50 = 67000.0 nM 4.17 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
NON-PROTEIN TARGET IC50 = 69000.0 nM 4.16 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
L6 IC50 = 76600.0 nM 4.12 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
CCRF-CEM IC50 = 87000.0 nM 4.06 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
L1210 IC50 = 92000.0 nM 4.04 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 94000.0 nM 4.03 Cytostatic activity against human H460 cells assessed as growth inhibition after... 25203780

Literature References

PubMed DOI Target Context # Activities
25203780 10.1016/j.ejmech.2014.09.013 NON-PROTEIN TARGET 3
25203780 10.1016/j.ejmech.2014.09.013 No relevant target 3
25203780 10.1016/j.ejmech.2014.09.013 L1210 1
25203780 10.1016/j.ejmech.2014.09.013 CCRF-CEM 1
25203780 10.1016/j.ejmech.2014.09.013 HeLa 1
25203780 10.1016/j.ejmech.2014.09.013 SW-620 1
25203780 10.1016/j.ejmech.2014.09.013 MCF7 1
25203780 10.1016/j.ejmech.2014.09.013 Lipoxygenase 1
29407988 10.1016/j.ejmech.2018.01.062 Plasmodium falciparum 1
29407988 10.1016/j.ejmech.2018.01.062 L6 1
29407988 10.1016/j.ejmech.2018.01.062 Unchecked 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium tuberculosis 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium complex sp. 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium 1
29220797 10.1016/j.ejmech.2017.11.083 L6 1

Data from ChEMBL 36 via Core Engine