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Compound Detail

CHEMBL4125771

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COc1ccc(OC)c(CN(C(=O)NC2CCCCC2)n2cnnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125771
Phase Preclinical
Structure Type MOL
InChI Key RCZWAYFCWCSQAD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.48
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N5O3
MW 359.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.67 4.67 21520.0 1
DU-145
CHEMBL613508
 IC50 4.53 4.53 29810.0 1
B16-F10
CHEMBL612656
 IC50 4.4 4.4 39480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 21520.0 nM 4.67 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29657100
DU-145 IC50 = 29810.0 nM 4.53 Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba... 29657100
B16-F10 IC50 = 39480.0 nM 4.4 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100

Literature References

PubMed DOI Target Context # Activities
29657100 10.1016/j.bmcl.2018.03.074 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 A549 1
29657100 10.1016/j.bmcl.2018.03.074 MDA-MB-231 1
29657100 10.1016/j.bmcl.2018.03.074 DU-145 1
29657100 10.1016/j.bmcl.2018.03.074 B16-F10 1

Data from ChEMBL 36 via Core Engine