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Compound Detail

CHEMBL3884615

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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(Cl)c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884615
Phase Preclinical
Structure Type MOL
InChI Key FWBXNFZDDLJXPB-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 -1.51

Activity Summary

IC50 10 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 4.6175 220.0 8
Plasmodium falciparum
CHEMBL364
 IC50 4.83 4.83 14900.0 1
L6
CHEMBL614793
 IC50 4.23 4.23 58600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
Plasmodium falciparum IC50 = 14900.0 nM 4.83 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 44000.0 nM 4.36 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 27614409
L6 IC50 = 58600.0 nM 4.23 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
NON-PROTEIN TARGET IC50 = 74000.0 nM 4.13 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 81000.0 nM 4.09 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 93000.0 nM 4.03 Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay 27614409

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
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