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Compound Detail

CHEMBL5613317

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Cc1ccc(-c2nn[nH]c2-c2ccnc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613317
Phase Preclinical
Structure Type MOL
InChI Key PPBNHJIPHXMXOZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
4.00
ALogP
3
HBA
1
HBD
54.5
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 C18H14N4
MW 286.34
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 5.78 5.78 1649.0 1
HCT-116
CHEMBL394
 IC50 5.43 5.43 3678.0 1
MGC-803
CHEMBL3706566
 IC50 5.24 5.24 5803.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 1649.0 nM 5.78 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 3678.0 nM 5.43 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
MGC-803 IC50 = 5803.0 nM 5.24 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