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Compound Detail

CHEMBL3330903

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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330903
Phase Preclinical
Structure Type MOL
InChI Key DDUPQCHNUXKISK-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
5.53
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClF3N6O3
MW 538.96
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.7867 13000.0 3
CCRF-CEM
CHEMBL382
 IC50 4.85 4.85 14000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.82 4.82 15200.0 1
SW-620
CHEMBL612262
 IC50 4.82 4.82 15000.0 1
HeLa
CHEMBL399
 IC50 4.77 4.77 17000.0 1
L1210
CHEMBL386
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2000.0 nM 5.7 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Cytostatic activity against human H460 cells assessed as growth inhibition after... 25203780
CCRF-CEM IC50 = 14000.0 nM 4.85 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
SW-620 IC50 = 15000.0 nM 4.82 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 25203780
Plasmodium falciparum IC50 = 15200.0 nM 4.82 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
HeLa IC50 = 17000.0 nM 4.77 Cytostatic activity against human HeLa 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
L1210 IC50 = 19000.0 nM 4.72 Cytostatic activity against mouse L1210 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