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Compound Detail

CHEMBL402544

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Cn1cc2c3c1C(=O)C(NCCc1c[nH]c4ccccc14)=CC3=NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402544
Phase Preclinical
Structure Type MOL
InChI Key DONJHGPKZDQNHL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.76
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O
MW 344.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.96

Activity Summary

IC50 3 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.67 5.67 2120.0 1
HeLa
CHEMBL399
 IC50 5.39 5.39 4100.0 1
HL-60
CHEMBL383
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human NCI-H460 cells after 72 hrs by trypan b... 18077173
HeLa IC50 = 4100.0 nM 5.39 Antiproliferative activity against human HeLa cells after 72 hrs by trypan blue ... 18077173
HL-60 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human HL60 cells after 72 hrs by trypan blue ... 18077173

Literature References

PubMed DOI Target Context # Activities
18077173 10.1016/j.bmc.2007.11.063 HeLa 2
18077173 10.1016/j.bmc.2007.11.063 NCI-H460 1
18077173 10.1016/j.bmc.2007.11.063 HL-60 1
18077173 10.1016/j.bmc.2007.11.063 Unchecked 1

Data from ChEMBL 36 via Core Engine