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Compound Detail

CHEMBL5597660

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Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(OC[C@H]3CCNC3)c2)cc(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597660
Phase Preclinical
Structure Type MOL
InChI Key HCJHASFOUKUFAT-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.41
ALogP
6
HBA
4
HBD
123.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O3
MW 432.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC1569
CHEMBL1075456
 IC50 5.66 5.66 2190.0 1
ZR-75-1
CHEMBL614393
 IC50 5.07 5.07 8530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC1569 IC50 = 2190.0 nM 5.66 Antiproliferative activity against human HCC1569 cells incubated for 48 to 96 hr... 39163619
ZR-75-1 IC50 = 8530.0 nM 5.07 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