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Compound Detail

CHEMBL4776952

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CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776952
Phase Preclinical
Structure Type MOL
InChI Key XRHIVKCAVBTNNH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

522.0
MW (Da)
5.97
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29ClFN5O2
MW 522.02
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 6.66 6.66 221.0 1
AU565
CHEMBL1075393
 IC50 6.38 6.38 419.0 1
MCF7
CHEMBL387
 IC50 6.04 6.04 913.0 1
MDA-MB-231
CHEMBL400
 IC50 5.77 5.77 1699.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 221.0 nM 6.66 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 33314925
AU565 IC50 = 419.0 nM 6.38 Antiproliferative activity against human AU565 cells assessed as reduction in ce... 33314925
MCF7 IC50 = 913.0 nM 6.04 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33314925
MDA-MB-231 IC50 = 1699.0 nM 5.77 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 33314925

Literature References

PubMed DOI Target Context # Activities
33314925 10.1021/acs.jmedchem.0c01647 Unchecked 2
33314925 10.1021/acs.jmedchem.0c01647 Panel NCI-60 (60 carcinoma cell lines) 2
33314925 10.1021/acs.jmedchem.0c01647 MCF7 2
33314925 10.1021/acs.jmedchem.0c01647 MDA-MB-468 1
33314925 10.1021/acs.jmedchem.0c01647 MDA-MB-231 1
33314925 10.1021/acs.jmedchem.0c01647 Receptor tyrosine-protein kinase erbB-2 1
33314925 10.1021/acs.jmedchem.0c01647 BT-474 1
33314925 10.1021/acs.jmedchem.0c01647 AU565 1

Data from ChEMBL 36 via Core Engine