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Compound Detail

CHEMBL4473186

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CC1CCN(C2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473186
Phase Preclinical
Structure Type MOL
InChI Key NOXFBJUJDYNJHG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
30
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.17
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26F2N2O3S
MW 388.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.42 8.42 3.8 1
DLD-1
CHEMBL614285
 IC50 8.32 8.32 4.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3431.9 ng.hr.mL-1 Mus musculus
AUC 3292.85 ng.hr.mL-1 Mus musculus
AUC 5471.6 ng.hr.mL-1 Mus musculus
AUClast 790425.0 ng.min/g Mus musculus
AUClast 511878.0 ng.min/g Mus musculus
AUClast 890969.0 ng.min/g Mus musculus
CL 2.9 mL.min-1.g-1 Mus musculus
CL 0.64 ml/min Mus musculus
CL 0.58 ml/min Mus musculus
CL 0.58 ml/min Mus musculus
Cmax 2875.31 nM Mus musculus
Cmax 1910.01 nM Mus musculus
Cmax 1778.73 nM Mus musculus
Cmax 10146.0 ng/g Mus musculus
Cmax 1816.0 ng/g Mus musculus
Cmax 3252.0 ng/g Mus musculus
F 52.0 % Mus musculus
T1/2 4.0 hr Mus musculus
T1/2 2.8 hr Mus musculus
T1/2 2.7 hr Mus musculus
T1/2 3.033 hr Mus musculus
T1/2 15.05 hr Mus musculus
T1/2 15.2 hr Mus musculus
T1/2 8.433 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G... 31070915
Unchecked IC50 = 3.8 nM 8.42 Antiproliferative activity against human CTRPA cells harboring APC A1309 mutant ... 31070915
DLD-1 IC50 = 4.8 nM 8.32 Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... 31070915

Literature References

PubMed DOI Target Context # Activities
31070915 10.1021/acs.jmedchem.9b00532 ADMET 36
31070915 10.1021/acs.jmedchem.9b00532 Unchecked 2
31070915 10.1021/acs.jmedchem.9b00532 DLD-1 1
31070915 10.1021/acs.jmedchem.9b00532 HCT-116 1
31070915 10.1021/acs.jmedchem.9b00532 HT-29 1

Data from ChEMBL 36 via Core Engine