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Compound Detail

CHEMBL1671999

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CN(C)CCNc1ncnc2c1ccc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671999
Phase Preclinical
Structure Type MOL
InChI Key XFCZNXYVLKDRCE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.76
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.74
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 C16H18N4
MW 266.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.3 4.3 50500.0 1
HL-60
CHEMBL383
 IC50 4.21 4.21 61600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 50500.0 nM 4.3 Growth inhibition in human A431 cells after 72 hrs by trypan blue assay 21216603
HL-60 IC50 = 61600.0 nM 4.21 Growth inhibition in human HL60 cells after 72 hrs by trypan blue assay 21216603

Literature References

PubMed DOI Target Context # Activities
21216603 10.1016/j.bmc.2010.12.037 Nucleic Acid 2
21216603 10.1016/j.bmc.2010.12.037 HL-60 1
21216603 10.1016/j.bmc.2010.12.037 A-431 1
21216603 10.1016/j.bmc.2010.12.037 HeLa 1
21216603 10.1016/j.bmc.2010.12.037 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine