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Compound Detail

CHEMBL3885376

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

Basic Information

ChEMBL ID CHEMBL3885376
Phase Preclinical
Structure Type MOL
InChI Key CBABQTCFKTZTMD-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
4.62
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27BrN6O3
MW 515.41
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 5.1575 100.0 4
Plasmodium falciparum
CHEMBL364
 IC50 4.75 4.75 17800.0 1
L6
CHEMBL614793
 IC50 4.41 4.41 38700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Growth inhibition of human SW620 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
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
L6 IC50 = 38700.0 nM 4.41 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
NON-PROTEIN TARGET IC50 = 51000.0 nM 4.29 Growth inhibition of mouse L1210 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

Data from ChEMBL 36 via Core Engine