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Compound Detail

CHEMBL4279669

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CC1(C)CCC2(CC1)N[C@H](C(=O)N[C@H]1CC[C@H](C(N)=O)OC1)[C@@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279669
Phase Preclinical
Structure Type MOL
InChI Key NHIUKVHKLJSJEA-ZARSKOKDSA-N
Parent Compound CHEMBL4302403
Active Moiety CHEMBL4302403
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

618.5
MW (Da)
3.96
ALogP
6
HBA
4
HBD
135.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H42Cl2FN5O7S
MW 790.74
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 7.75 7.75 17.7 1
SK-N-SH
CHEMBL614924
 IC50 7.66 7.66 21.9 1
IMR-5
CHEMBL2366209
 IC50 7.59 7.59 25.7 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.1 1
IMR-32
CHEMBL614585
 IC50 7.28 7.28 52.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 17.7 nM 7.75 Antiproliferative activity against human SH-SY5Y cells after 72 hrs by XTT assay 30199707
SK-N-SH IC50 = 21.9 nM 7.66 Antiproliferative activity against human SK-N-SH cells after 72 hrs by XTT assay 30199707
IMR-5 IC50 = 25.7 nM 7.59 Antiproliferative activity against human IMR5 cells after 72 hrs by XTT assay 30199707
Unchecked IC50 = 44.1 nM 7.36 Antiproliferative activity against human LAN5 cells after 72 hrs by XTT assay 30199707
IMR-32 IC50 = 52.6 nM 7.28 Antiproliferative activity against human IMR32 cells after 72 hrs by XTT assay 30199707

Literature References

PubMed DOI Target Context # Activities
30199707 10.1016/j.ejmech.2018.08.099 SK-N-SH 1
30199707 10.1016/j.ejmech.2018.08.099 SH-SY5Y 1
30199707 10.1016/j.ejmech.2018.08.099 IMR-32 1
30199707 10.1016/j.ejmech.2018.08.099 IMR-5 1
30199707 10.1016/j.ejmech.2018.08.099 Unchecked 1

Data from ChEMBL 36 via Core Engine