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Compound Detail

CHEMBL5284857

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284857
Phase Preclinical
Structure Type MOL
InChI Key RKZWUTHGHFOZCM-QFIPXVFZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.54
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN2O5
MW 410.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.60

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 IC50 8.72 8.72 1.9 1
SK-MEL-5
CHEMBL614922
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 1.4 nM 8.85 Antiproliferative activity against human SK-MEL-28 cells 34052677
Unchecked IC50 = 1.9 nM 8.72 Antiproliferative activity against human A375P cells 34052677
SK-MEL-5 IC50 = 2.6 nM 8.59 Antiproliferative activity against human SK-MEL-5 cells 34052677

Literature References

PubMed DOI Target Context # Activities
34052677 10.1016/j.ejmech.2021.113555 Unchecked 1
34052677 10.1016/j.ejmech.2021.113555 SK-MEL-5 1
34052677 10.1016/j.ejmech.2021.113555 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine