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Compound Detail

CHEMBL5596699

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[2H][C@@](C)(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596699
Phase Preclinical
Structure Type MOL
InChI Key UIXLPSRJOFRUNA-YTKXJTHNSA-N
Parent Compound CHEMBL5499115
Active Moiety CHEMBL5499115
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
4.57
ALogP
8
HBA
0
HBD
96.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N6O2
MW 507.62
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 9.0 9.0 1.0 1
MHCC97H
CHEMBL4296470
 IC50 8.37 8.37 4.3 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6198 hr Rattus norvegicus
T1/2 1.696 hr Mus musculus
T1/2 1.063 hr Canis lupus familiaris
T1/2 27.56 hr Macaca mulatta
T1/2 35.4 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 1.0 nM 9.0 Antiproliferative activity against human MKN-45 cells assessed as cell growth in... 38733884
MHCC97H IC50 = 4.3 nM 8.37 Antiproliferative activity against human MHCC97H cells assessed as cell growth i... 38733884

Literature References

PubMed DOI Target Context # Activities
38733884 10.1016/j.ejmech.2024.116477 ADMET 5
38733884 10.1016/j.ejmech.2024.116477 MHCC97H 1
38733884 10.1016/j.ejmech.2024.116477 MKN-45 1

Data from ChEMBL 36 via Core Engine