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Compound Detail

CHEMBL5598294

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Cc1ccc(O)c(C)c1-c1cc(-c2cc(OC(F)F)nc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598294
Phase Preclinical
Structure Type MOL
InChI Key KOXHSLKYBCNIHO-MRXNPFEDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
3.56
ALogP
7
HBA
4
HBD
140.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F2N5O3
MW 483.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC1569
CHEMBL1075456
 IC50 6.1 6.1 800.0 1
ZR-75-1
CHEMBL614393
 IC50 5.38 5.38 4150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC1569 IC50 = 800.0 nM 6.1 Antiproliferative activity against human HCC1569 cells incubated for 48 to 96 hr... 39163619
ZR-75-1 IC50 = 4150.0 nM 5.38 Antiproliferative activity against human ZR-75-1 cells incubated for 48 to 96 hr... 39163619

Literature References

PubMed DOI Target Context # Activities
39163619 10.1021/acs.jmedchem.4c01458 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 3
39163619 10.1021/acs.jmedchem.4c01458 HCC1569 1
39163619 10.1021/acs.jmedchem.4c01458 ZR-75-1 1

Data from ChEMBL 36 via Core Engine