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Compound Detail

CHEMBL5208524

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

Basic Information

ChEMBL ID CHEMBL5208524
Phase Preclinical
Structure Type MOL
InChI Key AXJMHYVIDULUSR-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
6.36
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37FN4O4
MW 548.66
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 5.7
Kd 1 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 Kd 9.14 9.14 0.7 1
SW620/5-FU
CHEMBL5209888
 IC50 5.7 4.96 1990.0 3
HT-29
CHEMBL384
 IC50 5.6 4.88 2510.0 3
HCT-116
CHEMBL394
 IC50 5.19 4.5933 6420.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 48.0 hr Homo sapiens
T1/2 48.0 hr Rattus norvegicus
T1/2 48.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 Kd = 0.73 nM 9.14 Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... 36269639
SW620/5-FU IC50 = 1990.0 nM 5.7 Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in c... 36269639
HT-29 IC50 = 2510.0 nM 5.6 Reversal of 5-FU resistance in human HT-29 cells assessed as reduction in cell v... 36269639
HCT-116 IC50 = 6420.0 nM 5.19 Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... 36269639
SW620/5-FU IC50 = 17640.0 nM 4.75 Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in 5... 36269639
HT-29 IC50 = 21750.0 nM 4.66 Reversal of 5-FU resistance in human HT-29 cells assessed as reduction in 5-Fluo... 36269639
SW620/5-FU IC50 = 36750.0 nM 4.43 Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in 5... 36269639
HT-29 IC50 = 42140.0 nM 4.38 Reversal of 5-FU resistance in human HT-29 cells assessed as reduction in 5-Fluo... 36269639
HCT-116 IC50 = 45140.0 nM 4.34 Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... 36269639
HCT-116 IC50 = 56410.0 nM 4.25 Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... 36269639

Literature References

PubMed DOI Target Context # Activities
36269639 10.1021/acs.jmedchem.2c00958 SW620/5-FU 35
36269639 10.1021/acs.jmedchem.2c00958 Unchecked 13
36269639 10.1021/acs.jmedchem.2c00958 ADMET 11
36269639 10.1021/acs.jmedchem.2c00958 HCT-116 6
36269639 10.1021/acs.jmedchem.2c00958 HT-29 6
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 2 2
36269639 10.1021/acs.jmedchem.2c00958 NCM460 2
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