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Compound Detail

CHEMBL1684598

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CCCCCNc1nc(NCc2ccco2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684598
Phase Preclinical
Structure Type MOL
InChI Key FYFOZVQDLIMECH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.44
ALogP
5
HBA
2
HBD
63.0
PSA (Ų)
0.60
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 C18H22N4O
MW 310.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.17 5.17 6730.0 1
DU-145
CHEMBL613508
 IC50 4.94 4.94 11530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 6730.0 nM 5.17 Cytotoxicity against human HT-29 cells after 2 days by MTT assay 21353544
DU-145 IC50 = 11530.0 nM 4.94 Cytotoxicity against human DU145 cells after 2 days by MTT assay 21353544

Literature References

PubMed DOI Target Context # Activities
21353544 10.1016/j.bmcl.2011.01.117 DU-145 2
21353544 10.1016/j.bmcl.2011.01.117 HT-29 2
21353544 10.1016/j.bmcl.2011.01.117 HCT-116 2
21353544 10.1016/j.bmcl.2011.01.117 NON-PROTEIN TARGET 2
21353544 10.1016/j.bmcl.2011.01.117 MCF7 2

Data from ChEMBL 36 via Core Engine