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Compound Detail

CHEMBL4165355

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COc1ccc2c(/C=N/NC(=O)C(=O)c3c[nH]c4ccccc34)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165355
Phase Preclinical
Structure Type MOL
InChI Key AROYGUAMMWQOHA-AUEPDCJTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.99
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N4O3
MW 360.37
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.6 5.6 2500.0 1
MCF7
CHEMBL387
 IC50 5.21 5.21 6100.0 1
Jurkat
CHEMBL397
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HCT116 cells assessed as reduction in cell survival a... 28494255
MCF7 IC50 = 6100.0 nM 5.21 Cytotoxicity against human MCF7 cells assessed as reduction in cell survival aft... 28494255
Jurkat IC50 = 10000.0 nM 5.0 Cytotoxicity against human Jurkat cells assessed as reduction in cell survival a... 28494255

Literature References

PubMed DOI Target Context # Activities
28494255 10.1016/j.ejmech.2017.04.078 BT-474 2
28494255 10.1016/j.ejmech.2017.04.078 MCF7 2
28494255 10.1016/j.ejmech.2017.04.078 MDA-MB-231 2
28494255 10.1016/j.ejmech.2017.04.078 HCT-116 2
28494255 10.1016/j.ejmech.2017.04.078 Jurkat 2

Data from ChEMBL 36 via Core Engine