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Compound Detail

CHEMBL3329237

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COc1ccc(/C(=N/NC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329237
Phase Preclinical
Structure Type MOL
InChI Key XKFBGYTWFFMFHI-AWQADKOQSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
4.80
ALogP
7
HBA
5
HBD
138.0
PSA (Ų)
0.10
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N7O4
MW 569.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.96

Activity Summary

IC50 11 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
Plasmodium falciparum
CHEMBL364
 IC50 5.25 5.25 5600.0 1
L1210
CHEMBL386
 IC50 5.21 5.21 6200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 4.99 7000.0 3
SW-620
CHEMBL612262
 IC50 5.16 5.16 7000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.13 5.13 7400.0 1
L6
CHEMBL614793
 IC50 4.8 4.8 16000.0 1
HeLa
CHEMBL399
 IC50 4.75 4.75 18000.0 1
Lipoxygenase
CHEMBL1641359
 IC50 4.22 4.22 60500.0 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
Plasmodium falciparum IC50 = 5600.0 nM 5.25 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
L1210 IC50 = 6200.0 nM 5.21 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
SW-620 IC50 = 7000.0 nM 5.16 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Cytostatic activity against human H460 cells assessed as growth inhibition after... 25203780
CCRF-CEM IC50 = 7400.0 nM 5.13 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Cytostatic activity against human Molt4/C8 cells assessed as growth inhibition a... 25203780
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
L6 IC50 = 16000.0 nM 4.8 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
HeLa IC50 = 18000.0 nM 4.75 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
Lipoxygenase IC50 = 60500.0 nM 4.22 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
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