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Compound Detail

CHEMBL2180247

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N[C@H]1CC[C@H](Nc2c(C(=O)NC3CCCCC3)nc(Br)c3cccnc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180247
Phase Preclinical
Structure Type MOL
InChI Key QYZIKQXESFCOBG-CTYIDZIISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
4.14
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28BrN5O
MW 446.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.38 5.38 4200.0 1
MCF7
CHEMBL387
 IC50 5.28 5.28 5200.0 1
HEY
CHEMBL613869
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 4200.0 nM 5.38 Cytotoxicity against human SKBR3 cells incubated for 72 hrs by MTT assay 23098137
HEY IC50 = 5200.0 nM 5.28 Cytotoxicity against human HEY cells incubated for 72 hrs by MTT assay 23098137
MCF7 IC50 = 5200.0 nM 5.28 Cytotoxicity against human MCF7 cells incubated for 72 hrs by MTT assay 23098137

Literature References

PubMed DOI Target Context # Activities
23098137 10.1021/jm300667v HEY 1
23098137 10.1021/jm300667v SK-BR-3 1
23098137 10.1021/jm300667v MCF7 1
23098137 10.1021/jm300667v HCT-116 1
23098137 10.1021/jm300667v MDA-MB-435 1

Data from ChEMBL 36 via Core Engine