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Compound Detail

CHEMBL3410161

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CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410161
Phase Preclinical
Structure Type MOL
InChI Key DPJSWEWXBIYMHC-VIICAESSSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
4.17
ALogP
4
HBA
2
HBD
104.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F3N4O3
MW 536.55
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.21

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurogenic locus notch homolog protein 2
CHEMBL3407320
 IC50 9.0 9.0 1.0 1
Neurogenic locus notch homolog protein 4
CHEMBL3407321
 IC50 8.52 8.52 3.0 1
Neurogenic locus notch homolog protein 1
CHEMBL2146346
 IC50 8.4 8.4 4.0 1
TALL-1
CHEMBL2366254
 IC50 8.4 8.4 4.0 1
Neurogenic locus notch homolog protein 3
CHEMBL3407319
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurogenic locus notch homolog protein 2 IC50 = 1.0 nM 9.0 Inhibition of Notch2 intracellular domain fragment transfected in human HeLa cel... 25857941
Neurogenic locus notch homolog protein 4 IC50 = 3.0 nM 8.52 Inhibition of Notch4 intracellular domain fragment transfected in human HeLa cel... 25857941
Neurogenic locus notch homolog protein 3 IC50 = 4.0 nM 8.4 Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cel... 25857941
Neurogenic locus notch homolog protein 1 IC50 = 4.0 nM 8.4 Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cel... 25857941
TALL-1 IC50 = 4.0 nM 8.4 Anticancer activity against human TALL-1 cells assessed as cell number by coulte... 25857941

Literature References

PubMed DOI Target Context # Activities
25857941 10.1016/j.bmcl.2015.03.038 TALL-1 4
25857941 10.1016/j.bmcl.2015.03.038 MDA-MB-157 3
25857941 10.1016/j.bmcl.2015.03.038 Neurogenic locus notch homolog protein 3 1
25857941 10.1016/j.bmcl.2015.03.038 Neurogenic locus notch homolog protein 1 1
25857941 10.1016/j.bmcl.2015.03.038 Liver microsome 1
25857941 10.1016/j.bmcl.2015.03.038 Liver 1
25857941 10.1016/j.bmcl.2015.03.038 Neurogenic locus notch homolog protein 2 1
25857941 10.1016/j.bmcl.2015.03.038 Neurogenic locus notch homolog protein 4 1

Data from ChEMBL 36 via Core Engine