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Compound Detail

CHEMBL4448361

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C#CCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448361
Phase Preclinical
Structure Type MOL
InChI Key FWPAVYOILUIBNW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
20
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
3.34
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25BrN2O2S
MW 425.39
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.45

Activity Summary

IC50 3 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 9.92 9.92 0.1 1
DLD-1
CHEMBL614285
 IC50 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 465.07 ng.hr.mL-1 Mus musculus
AUC 652.43 ng.hr.mL-1 Mus musculus
AUClast 633289.0 ng.min/g Mus musculus
AUClast 559037.0 ng.min/g Mus musculus
CL 2.9 mL.min-1.g-1 Mus musculus
CL 5.64 ml/min Mus musculus
CL 5.92 ml/min Mus musculus
Cmax 340.86 nM Mus musculus
Cmax 712.29 nM Mus musculus
Cmax 5754.0 ng/g Mus musculus
Cmax 2974.0 ng/g Mus musculus
T1/2 2.85 hr Mus musculus
T1/2 2.25 hr Mus musculus
T1/2 11.3 hr Mus musculus
T1/2 8.4 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
Vd 5.87 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.12 nM 9.92 Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G... 31070915
DLD-1 IC50 = 0.2 nM 9.7 Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... 31070915
Unchecked IC50 = 0.9 nM 9.05 Antiproliferative activity against human CTRPA cells harboring APC A1309 mutant ... 31070915

Literature References

PubMed DOI Target Context # Activities
31070915 10.1021/acs.jmedchem.9b00532 ADMET 23
31070915 10.1021/acs.jmedchem.9b00532 Unchecked 2
31070915 10.1021/acs.jmedchem.9b00532 DLD-1 1
31070915 10.1021/acs.jmedchem.9b00532 HT-29 1
31070915 10.1021/acs.jmedchem.9b00532 HCT-116 1

Data from ChEMBL 36 via Core Engine