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Compound Detail

CHEMBL2398522

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c1ccc(C(CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2398522
Phase Preclinical
Structure Type MOL
InChI Key VJLOICDTFGWPKE-UHFFFAOYSA-N
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

759.2
MW (Da)
12.03
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
35
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H78N4
MW 759.22
Aromatic Rings 4
Heavy Atoms 56
NP-Likeness -0.06

Activity Summary

IC50 17 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 IC50 8.38 8.38 4.2 1
SAOS-2
CHEMBL614894
 IC50 6.52 6.285 300.0 2
U2OS
CHEMBL615023
 IC50 6.4 6.18 400.0 2
HeLa
CHEMBL399
 IC50 6.22 6.01 600.0 2
HL-60
CHEMBL383
 IC50 6.16 5.94 700.0 2
LoVo
CHEMBL614721
 IC50 6.1 5.9 800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.8 900.0 2
HT-29
CHEMBL384
 IC50 5.96 5.79 1100.0 2
ADMET
CHEMBL612558
 IC50 5.37 5.37 4300.0 1
Thymocyte
CHEMBL613302
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2A IC50 = 4.2 nM 8.38 Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expres... 23692871
SAOS-2 IC50 = 300.0 nM 6.52 Cytotoxicity against human p53-deficient Saos2 cells assessed as cell survival a... 23887056
U2OS IC50 = 400.0 nM 6.4 Cytotoxicity against human U2OS cells assessed as cell survival after 48 hrs by ... 23887056
HeLa IC50 = 600.0 nM 6.22 Cytotoxicity against human HeLa cells assessed as cell survival after 48 hrs by ... 23887056
HL-60 IC50 = 700.0 nM 6.16 Cytotoxicity against human HL60 cells assessed as cell survival after 48 hrs by ... 23887056
LoVo IC50 = 800.0 nM 6.1 Cytotoxicity against human LoVo cells assessed as cell survival after 48 hrs by ... 23887056
SAOS-2 IC50 = 900.0 nM 6.05 Cytotoxicity against human p53-deficient Saos2 cells assessed as cell survival a... 23887056
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against human SH-SY5Y cells assessed as cell survival after 48 hrs ... 23887056
U2OS IC50 = 1100.0 nM 5.96 Cytotoxicity against human U2OS cells assessed as cell survival after 24 hrs by ... 23887056
HT-29 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HT-29 cells assessed as cell survival after 48 hrs by... 23887056
HeLa IC50 = 1600.0 nM 5.8 Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by ... 23887056
HL-60 IC50 = 1900.0 nM 5.72 Cytotoxicity against human HL60 cells assessed as cell survival after 24 hrs by ... 23887056
LoVo IC50 = 2000.0 nM 5.7 Cytotoxicity against human LoVo cells assessed as cell survival after 24 hrs by ... 23887056
HT-29 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HT-29 cells assessed as cell survival after 24 hrs by... 23887056
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Cytotoxicity against human SH-SY5Y cells assessed as cell survival after 24 hrs ... 23887056
ADMET IC50 = 4300.0 nM 5.37 Cytotoxicity against human C-28/I2 cells assessed as cell survival after 24 hrs ... 23887056
Thymocyte IC50 = 6800.0 nM 5.17 Cytotoxicity against rat thymocytes assessed as cell survival after 24 hrs by tr... 23887056

Literature References

PubMed DOI Target Context # Activities
23887056 10.1016/j.ejmech.2013.06.044 HeLa 24
23887056 10.1016/j.ejmech.2013.06.044 SAOS-2 2
23887056 10.1016/j.ejmech.2013.06.044 U2OS 2
23887056 10.1016/j.ejmech.2013.06.044 HL-60 2
23887056 10.1016/j.ejmech.2013.06.044 LoVo 2
23887056 10.1016/j.ejmech.2013.06.044 HT-29 2
23887056 10.1016/j.ejmech.2013.06.044 NON-PROTEIN TARGET 2
23692871 10.1016/j.bmcl.2013.04.063 Glutamate NMDA receptor; GRIN1/GRIN2A 1
23692871 10.1016/j.bmcl.2013.04.063 Mus musculus 1
23887056 10.1016/j.ejmech.2013.06.044 ADMET 1
23887056 10.1016/j.ejmech.2013.06.044 Thymocyte 1

Data from ChEMBL 36 via Core Engine