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Compound Detail

CHEMBL5517635

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N#Cc1ncc(Nc2ncc3c(ccc(=O)n3CC(F)F)n2)cc1N[C@@H]1CCCNC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5517635
Phase Preclinical
Structure Type MOL
InChI Key GAJLHBZTXNBSNH-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
2.23
ALogP
9
HBA
3
HBD
120.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20F2N8O
MW 426.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.44 5.44 3633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 3633.0 nM 5.44 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 38547734

Literature References

PubMed DOI Target Context # Activities
38547734 10.1016/j.ejmech.2024.116351 MV4-11 1
38547734 10.1016/j.ejmech.2024.116351 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine