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Compound Detail

CHEMBL5613572

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COc1ccc(-c2cn[nH]c2-c2cc(C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613572
Phase Preclinical
Structure Type MOL
InChI Key NVNMDJWRVHCUBY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.61
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O
MW 315.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.41 7.41 39.0 1
HCT-116
CHEMBL394
 IC50 7.17 7.17 68.0 1
KYSE-30
CHEMBL4513130
 IC50 7.04 7.04 92.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 39.0 nM 7.41 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 68.0 nM 7.17 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
KYSE-30 IC50 = 92.0 nM 7.04 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
38901104 10.1016/j.ejmech.2024.116611 HUVEC 1

Data from ChEMBL 36 via Core Engine