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Compound Detail

CHEMBL559800

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

Basic Information

ChEMBL ID CHEMBL559800
Phase Preclinical
Structure Type MOL
InChI Key REBRTQHYDOCHTF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
2.51
ALogP
5
HBA
4
HBD
95.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N4O3
MW 360.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.51 4.51 31000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.28 4.28 52400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31000.0 nM 4.51 Cytostatic activity against human MCF7 cells 19581098
Plasmodium falciparum IC50 = 52400.0 nM 4.28 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988

Literature References

PubMed DOI Target Context # Activities
19581098 10.1016/j.bmc.2009.06.030 Radical scavenging activity 5
19581098 10.1016/j.bmc.2009.06.030 MCF7 1
19581098 10.1016/j.bmc.2009.06.030 SW-620 1
19581098 10.1016/j.bmc.2009.06.030 HCT-116 1
19581098 10.1016/j.bmc.2009.06.030 NCI-H460 1
19581098 10.1016/j.bmc.2009.06.030 MOLT-4 1
19581098 10.1016/j.bmc.2009.06.030 No relevant target 1
19581098 10.1016/j.bmc.2009.06.030 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

Data from ChEMBL 36 via Core Engine