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Compound Detail

CHEMBL4168343

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CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=CC3C(c4ccccc4F)=NN(C)C3S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168343
Phase Preclinical
Structure Type MOL
InChI Key LFRRMRUOXODPAU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.19
ALogP
7
HBA
1
HBD
74.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN4O3S
MW 496.61
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.3 5.3 4990.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 4990.0 nM 5.3 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527
MCF7 IC50 = 5380.0 nM 5.27 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527

Literature References

PubMed DOI Target Context # Activities
29028527 10.1016/j.ejmech.2017.07.080 Heat shock protein HSP90 3
29028527 10.1016/j.ejmech.2017.07.080 MCF7 2
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine