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

CHEMBL3330898

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)N(C)C(c2ccccc2)c2ccccc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330898
Phase Preclinical
Structure Type MOL
InChI Key OAJGXGGYQPJGCT-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
5.47
ALogP
5
HBA
4
HBD
107.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N6O3
MW 540.67
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.3 5.3 5000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 5.0 10000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1
L6
CHEMBL614793
 IC50 4.98 4.98 10400.0 1
L1210
CHEMBL386
 IC50 4.8 4.8 16000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.7567 16000.0 3
HeLa
CHEMBL399
 IC50 4.66 4.66 22000.0 1
SW-620
CHEMBL612262
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5000.0 nM 5.3 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
CCRF-CEM IC50 = 10000.0 nM 5.0 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
L6 IC50 = 10400.0 nM 4.98 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
L1210 IC50 = 16000.0 nM 4.8 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 16000.0 nM 4.8 Cytostatic activity against human H460 cells assessed as growth inhibition after... 25203780
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Cytostatic activity against human Molt4/C8 cells assessed as growth inhibition a... 25203780
HeLa IC50 = 22000.0 nM 4.66 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
SW-620 IC50 = 27000.0 nM 4.57 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 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