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Compound Detail

CHEMBL3884574

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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(Cl)cc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884574
Phase Preclinical
Structure Type MOL
InChI Key BDHDCMMPTYQRQN-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
4.51
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN6O3
MW 470.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 11 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 7.38 6.065 42.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.75 4.8775 180.0 4
Plasmodium falciparum
CHEMBL364
 IC50 4.75 4.75 17800.0 1
L6
CHEMBL614793
 IC50 4.04 4.04 91900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 42.0 nM 7.38 Antimalarial activity against liver stage of firefly luciferase-expressing Plasm... 29220797
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
Plasmodium falciparum IC50 = 17800.0 nM 4.75 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
Plasmodium berghei IC50 = 17800.0 nM 4.75 Antimalarial activity against erythrocyte stage of firefly luciferase-expressing... 29220797
NON-PROTEIN TARGET IC50 = 48000.0 nM 4.32 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 58000.0 nM 4.24 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 63000.0 nM 4.2 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
L6 IC50 = 91900.0 nM 4.04 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988

Literature References

PubMed DOI Target Context # Activities
27614409 10.1016/j.ejmech.2016.08.021 NON-PROTEIN TARGET 8
27614409 10.1016/j.ejmech.2016.08.021 No relevant target 3
29220797 10.1016/j.ejmech.2017.11.083 Plasmodium berghei 3
27614409 10.1016/j.ejmech.2016.08.021 Unchecked 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