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Compound Detail

CHEMBL5400793

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C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@@H]23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400793
Phase Preclinical
Structure Type MOL
InChI Key GEURDGODABUDHB-TYTLQBBQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
1.13
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O4
MW 402.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.57

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW 1116
CHEMBL614942
 IC50 7.47 7.47 34.0 1
K562
CHEMBL385
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW 1116 IC50 = 34.0 nM 7.47 Antiproliferative activity against human SW 116 cells assessed as reduction in c... 36375335
K562 IC50 = 35.0 nM 7.46 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36375335

Literature References

PubMed DOI Target Context # Activities
36375335 10.1016/j.ejmech.2022.114915 K562 1
36375335 10.1016/j.ejmech.2022.114915 SW 1116 1

Data from ChEMBL 36 via Core Engine