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Compound Detail

CHEMBL4276688

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CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCSC)c(C)c2)cn1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276688
Phase Preclinical
Structure Type MOL
InChI Key ZDZHOXLRXAKDTP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
5.69
ALogP
5
HBA
1
HBD
46.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O2S
MW 473.73
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 5.39 5.39 4110.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4640.0 1
PC-3
CHEMBL390
 IC50 5.02 5.02 9540.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8022 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 4110.0 nM 5.39 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 4640.0 nM 5.33 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216
PC-3 IC50 = 9540.0 nM 5.02 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216

Literature References

PubMed DOI Target Context # Activities
30193216 10.1016/j.ejmech.2018.08.085 MCF7 15
30193216 10.1016/j.ejmech.2018.08.085 BXPC-3 1
30193216 10.1016/j.ejmech.2018.08.085 PC-3 1
30193216 10.1016/j.ejmech.2018.08.085 Vitamin D3 receptor 1
30193216 10.1016/j.ejmech.2018.08.085 No relevant target 1
30193216 10.1016/j.ejmech.2018.08.085 ADMET 1

Data from ChEMBL 36 via Core Engine