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Compound Detail

CHEMBL4075613

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CSc1ccc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)C)c3cc(F)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075613
Phase Preclinical
Structure Type MOL
InChI Key SUMDEKZYXPRXKR-HMAPJEAMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
5.29
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN2OS
MW 424.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

EC50 2 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.15 7.15 71.0 1
Raji
CHEMBL614628
 EC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 71.0 nM 7.15 Growth inhibition of human NALM16 cells after 72 hrs by CellTiter-Glo reagent ba... 28935266
Raji EC50 = 830.0 nM 6.08 Growth inhibition of human Raji cells after 72 hrs by CellTiter-Glo reagent base... 28935266

Literature References

PubMed DOI Target Context # Activities
28935266 10.1016/j.bmcl.2017.09.022 Unchecked 2
28935266 10.1016/j.bmcl.2017.09.022 PC-3 1
28935266 10.1016/j.bmcl.2017.09.022 MDA-MB-231 1
28935266 10.1016/j.bmcl.2017.09.022 HT-29 1
28935266 10.1016/j.bmcl.2017.09.022 Raji 1
28935266 10.1016/j.bmcl.2017.09.022 Jurkat E6.1 1
28935266 10.1016/j.bmcl.2017.09.022 REH 1
28935266 10.1016/j.bmcl.2017.09.022 697 1
28935266 10.1016/j.bmcl.2017.09.022 BJ 1

Data from ChEMBL 36 via Core Engine