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Compound Detail

CHEMBL270669

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Cn1cc2c3c1C(=O)C1=C(C3=NCC2)C2(C=CC(=O)C=C2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270669
Phase Preclinical
Structure Type MOL
InChI Key WXCBTRRCEUFZOQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
1.50
ALogP
5
HBA
1
HBD
63.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2
MW 319.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.17

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.51 5.51 3100.0 1
HeLa
CHEMBL399
 IC50 5.26 5.26 5500.0 1
NCI-H460
CHEMBL396
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human HL60 cells after 72 hrs by trypan blue ... 18077173
HeLa IC50 = 5500.0 nM 5.26 Antiproliferative activity against human HeLa cells after 72 hrs by trypan blue ... 18077173
NCI-H460 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human NCI-H460 cells after 72 hrs by trypan b... 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

Data from ChEMBL 36 via Core Engine