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

CHEMBL3330914

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)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330914
Phase Preclinical
Structure Type MOL
InChI Key BXBSKZULRFNFLH-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

480.9
MW (Da)
6.32
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClF3N4O2
MW 480.92
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

IC50 9 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.51 5.51 3100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 5.14 3400.0 3
L1210
CHEMBL386
 IC50 5.44 5.44 3600.0 1
HeLa
CHEMBL399
 IC50 5.41 5.41 3900.0 1
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.77 4.77 17100.0 1
SW-620
CHEMBL612262
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3100.0 nM 5.51 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Cytostatic activity against human Molt4/C8 cells assessed as growth inhibition a... 25203780
L1210 IC50 = 3600.0 nM 5.44 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
HeLa IC50 = 3900.0 nM 5.41 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
MCF7 IC50 = 4000.0 nM 5.4 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
Plasmodium falciparum IC50 = 17100.0 nM 4.77 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
SW-620 IC50 = 23000.0 nM 4.64 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 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

Data from ChEMBL 36 via Core Engine