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Compound Detail

CHEMBL3330913

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COc1cc(NC(C)CCCNC(=O)NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330913
Phase Preclinical
Structure Type MOL
InChI Key PEUAJGPWAFZYPN-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

587.8
MW (Da)
6.70
ALogP
5
HBA
4
HBD
87.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41N5O2
MW 587.77
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.82 5.82 1500.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1
HeLa
CHEMBL399
 IC50 4.42 4.42 38000.0 1
L1210
CHEMBL386
 IC50 4.4 4.4 40000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 40000.0 1
MCF7
CHEMBL387
 IC50 4.35 4.35 45000.0 1
SW-620
CHEMBL612262
 IC50 4.27 4.27 54000.0 1
Lipoxygenase
CHEMBL1641359
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1500.0 nM 5.82 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
CCRF-CEM IC50 = 10000.0 nM 5.0 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
HeLa IC50 = 38000.0 nM 4.42 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
L1210 IC50 = 40000.0 nM 4.4 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
MCF7 IC50 = 45000.0 nM 4.35 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
SW-620 IC50 = 54000.0 nM 4.27 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 25203780
Lipoxygenase IC50 = 93000.0 nM 4.03 Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet... 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

Data from ChEMBL 36 via Core Engine