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Compound Detail

CHEMBL4782561

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O=C(Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782561
Phase Preclinical
Structure Type MOL
InChI Key XLTBCEXDNJRORO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

558.0
MW (Da)
6.29
ALogP
7
HBA
4
HBD
108.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25ClFN5O3
MW 558.01
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.48

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.92 7.92 12.0 1
AU565
CHEMBL1075393
 IC50 6.69 6.69 205.0 1
BT-474
CHEMBL614529
 IC50 6.69 6.69 204.0 1
MDA-MB-231
CHEMBL400
 IC50 5.28 5.28 5233.0 1
MCF7
CHEMBL387
 IC50 5.25 5.25 5636.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 38.0 mL.min-1.kg-1 Mus musculus
CL 9.6 mL.min-1.g-1 Mus musculus
T1/2 2.417 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 12.0 nM 7.92 Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mi... 33314925
BT-474 IC50 = 204.0 nM 6.69 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 33314925
AU565 IC50 = 205.0 nM 6.69 Antiproliferative activity against human AU565 cells assessed as reduction in ce... 33314925
MDA-MB-231 IC50 = 5233.0 nM 5.28 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 33314925
MCF7 IC50 = 5636.0 nM 5.25 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33314925

Literature References

PubMed DOI Target Context # Activities
33314925 10.1021/acs.jmedchem.0c01647 Unchecked 12
33314925 10.1021/acs.jmedchem.0c01647 BT-474 11
33314925 10.1021/acs.jmedchem.0c01647 Receptor tyrosine-protein kinase erbB-2 10
33314925 10.1021/acs.jmedchem.0c01647 ADMET 5
33314925 10.1021/acs.jmedchem.0c01647 MDA-MB-468 3
33314925 10.1021/acs.jmedchem.0c01647 MCF7 2
33314925 10.1021/acs.jmedchem.0c01647 Panel NCI-60 (60 carcinoma cell lines) 2
33314925 10.1021/acs.jmedchem.0c01647 AU565 1
33314925 10.1021/acs.jmedchem.0c01647 Focal adhesion kinase 1 1
33314925 10.1021/acs.jmedchem.0c01647 Vascular endothelial growth factor receptor 1 1
33314925 10.1021/acs.jmedchem.0c01647 Vascular endothelial growth factor receptor 3 1
33314925 10.1021/acs.jmedchem.0c01647 Receptor tyrosine-protein kinase erbB-4 1
33314925 10.1021/acs.jmedchem.0c01647 Tyrosine-protein kinase JAK2 1
33314925 10.1021/acs.jmedchem.0c01647 Vascular endothelial growth factor receptor 2 1
33314925 10.1021/acs.jmedchem.0c01647 MAP kinase-activated protein kinase 2 1
33314925 10.1021/acs.jmedchem.0c01647 Tyrosine-protein kinase SYK 1
33314925 10.1021/acs.jmedchem.0c01647 Proto-oncogene tyrosine-protein kinase Src 1
33314925 10.1021/acs.jmedchem.0c01647 Mitogen-activated protein kinase 14 1
33314925 10.1021/acs.jmedchem.0c01647 Platelet-derived growth factor receptor alpha 1
33314925 10.1021/acs.jmedchem.0c01647 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine