Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL404630

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404630
Phase Preclinical
Structure Type MOL
InChI Key JLIRVZVVCCIAKG-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
3.30
ALogP
7
HBA
3
HBD
91.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O4
MW 389.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.35

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.52 7.52 30.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.3 6.925 50.0 2
LNCaP
CHEMBL612518
 IC50 6.77 6.625 170.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.64 6.64 230.0 1
DU-145
CHEMBL613508
 IC50 6.54 6.54 290.0 1
SK-BR-3
CHEMBL613834
 IC50 6.48 6.455 330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 30.0 nM 7.52 Inhibition of human Hsp90-alpha by fluorescence polarization assay 18197612
Heat shock protein HSP 90-beta IC50 = 30.0 nM 7.52 Binding affinity to Hsp90 by fluorescence polarization assay 19017562
HCT-116 IC50 = 50.0 nM 7.3 Antiproliferation activity against human HCT116 cells in presence of geldanamyci... 18197612
LNCaP IC50 = 170.0 nM 6.77 Antiproliferation activity against human LnCap cells 18197612
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Antiproliferation activity against human H157 cells 18197612
HCT-116 IC50 = 280.0 nM 6.55 Antiproliferation activity against human HCT116 cells 18197612
DU-145 IC50 = 290.0 nM 6.54 Antiproliferation activity against human DU145 cells 18197612
SK-BR-3 IC50 = 330.0 nM 6.48 Degradation of HER2 in human SKBR3 cells 18197612
LNCaP IC50 = 330.0 nM 6.48 Androgen receptor degradation in human LnCAP cells 18197612
SK-BR-3 IC50 = 370.0 nM 6.43 Antiproliferation activity against human SKBR3 cells 18197612

Literature References

PubMed DOI Target Context # Activities
18197612 10.1021/jm701385c K562 3
18197612 10.1021/jm701385c HCT-116 2
18197612 10.1021/jm701385c SK-BR-3 2
18197612 10.1021/jm701385c LNCaP 2
19017562 10.1016/j.bmc.2008.10.087 Heat shock protein HSP 90-beta 1
18197612 10.1021/jm701385c Heat shock protein HSP 90-alpha 1
18197612 10.1021/jm701385c [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
18197612 10.1021/jm701385c Serine/threonine-protein kinase mTOR 1
18197612 10.1021/jm701385c Activin receptor type-2B 1
18197612 10.1021/jm701385c Inhibitor of nuclear factor kappa-B kinase subunit beta 1
18197612 10.1021/jm701385c MAP kinase-activated protein kinase 2 1
18197612 10.1021/jm701385c Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
18197612 10.1021/jm701385c Protein kinase C theta type 1
18197612 10.1021/jm701385c Protein kinase C epsilon type 1
18197612 10.1021/jm701385c Serine/threonine-protein kinase B-raf 1
18197612 10.1021/jm701385c NON-PROTEIN TARGET 1
18197612 10.1021/jm701385c DU-145 1

Data from ChEMBL 36 via Core Engine