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Compound Detail

CHEMBL5612459

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CCCOc1ccc(-c2cn[nH]c2-c2ccnc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612459
Phase Preclinical
Structure Type MOL
InChI Key KRQCXLRDZXEBSU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
5.08
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O
MW 329.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.06 6.06 875.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6041.0 1
KYSE-30
CHEMBL4513130
 IC50 5.19 5.19 6411.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 875.0 nM 6.06 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 6041.0 nM 5.22 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
KYSE-30 IC50 = 6411.0 nM 5.19 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104

Literature References

PubMed DOI Target Context # Activities
38901104 10.1016/j.ejmech.2024.116611 MGC-803 1
38901104 10.1016/j.ejmech.2024.116611 KYSE-30 1
38901104 10.1016/j.ejmech.2024.116611 HCT-116 1

Data from ChEMBL 36 via Core Engine