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Compound Detail

CHEMBL5613974

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c1ccc2c(-c3[nH]nnc3-c3ccc4occc4c3)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613974
Phase Preclinical
Structure Type MOL
InChI Key QCVKVOHOGJZCSE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
4.43
ALogP
4
HBA
1
HBD
67.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N4O
MW 312.33
Aromatic Rings 5
Heavy Atoms 24
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 5.47 5.47 3399.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7762.0 1
MGC-803
CHEMBL3706566
 IC50 5.07 5.07 8457.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 3399.0 nM 5.47 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 7762.0 nM 5.11 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
MGC-803 IC50 = 8457.0 nM 5.07 Antiproliferative activity against human MGC-803 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