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Compound Detail

CHEMBL5614330

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c1ccc2c(-c3[nH]nnc3-c3ccc4c(c3)CCO4)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5614330
Phase Preclinical
Structure Type MOL
InChI Key FWPABVYMIUIXGO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.62
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N4O
MW 314.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.25 5.25 5689.0 1
KYSE-30
CHEMBL4513130
 IC50 5.2 5.2 6371.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 5689.0 nM 5.25 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104
KYSE-30 IC50 = 6371.0 nM 5.2 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