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Compound Detail

CHEMBL5632034

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Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632034
Phase Preclinical
Structure Type MOL
InChI Key LTAUUJCJWYELLU-HTAPYJJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.75
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O2
MW 434.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 6.37 6.37 428.0 1
U-87 MG
CHEMBL614247
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 428.0 nM 6.37 Antiproliferative activity against human HT-1080 cells harboring IDH1 R132H muta... 37235998
U-87 MG IC50 = 680.0 nM 6.17 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 37235998

Literature References

PubMed DOI Target Context # Activities
37235998 10.1016/j.ejmech.2023.115464 HT-1080 1
37235998 10.1016/j.ejmech.2023.115464 U-87 MG 1

Data from ChEMBL 36 via Core Engine