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Compound Detail

CHEMBL5206026

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CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206026
Phase Preclinical
Structure Type MOL
InChI Key IMOBCXVGUHFSAP-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
6.39
ALogP
5
HBA
1
HBD
66.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33FN4O3
MW 492.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 5.54
Kd 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 Kd 9.05 9.05 0.9 1
HCT-116
CHEMBL394
 IC50 5.54 5.54 2860.0 1
SW620/5-FU
CHEMBL5209888
 IC50 5.23 4.915 5840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 Kd = 0.89 nM 9.05 Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... 36269639
HCT-116 IC50 = 2860.0 nM 5.54 Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... 36269639
SW620/5-FU IC50 = 5840.0 nM 5.23 Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in c... 36269639
SW620/5-FU IC50 = 25160.0 nM 4.6 Antiproliferative activity against human SW620/5-FU cells assessed as reduction ... 36269639

Literature References

PubMed DOI Target Context # Activities
36269639 10.1021/acs.jmedchem.2c00958 HCT-116 2
36269639 10.1021/acs.jmedchem.2c00958 SW620/5-FU 2
36269639 10.1021/acs.jmedchem.2c00958 HT-29 2
36269639 10.1021/acs.jmedchem.2c00958 NCM460 2
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 2 1
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 1 1
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 3 1
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 4 1
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 5 1

Data from ChEMBL 36 via Core Engine