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Compound Detail

CHEMBL3747640

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CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747640
Phase Preclinical
Structure Type MOL
InChI Key ZMUCFXCNCANRBX-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

513.8
MW (Da)
5.78
ALogP
5
HBA
2
HBD
66.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H51N3O3
MW 513.77
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 7.12
EC50 2 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL1977
 EC50 8.18 7.57 6.5 2
Vitamin D3 receptor
CHEMBL1977
 IC50 7.12 7.12 76.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.15 220.0 2
HepG2
CHEMBL395
 IC50 6.31 6.31 490.0 1
MCF7
CHEMBL387
 IC50 6.16 6.01 690.0 2
ADMET
CHEMBL612558
 IC50 5.6 5.6 2500.0 1
PC-3
CHEMBL390
 IC50 5.55 5.55 2800.0 1
L02
CHEMBL4296457
 IC50 4.67 4.67 21240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin D3 receptor EC50 = 6.54 nM 8.18 Agonist activity at VDR in human HL60 cells assessed as induction of cell differ... 28216405
Vitamin D3 receptor IC50 = 76.76 nM 7.12 Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cel... 28216405
Vitamin D3 receptor EC50 = 110.0 nM 6.96 Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... 26562542
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay 26562542
HepG2 IC50 = 490.0 nM 6.31 Antipoliferative activity against human HepG2 cells after 48 hrs by MTT assay 26562542
MCF7 IC50 = 690.0 nM 6.16 Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay 26562542
MCF7 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28216405
NON-PROTEIN TARGET IC50 = 2310.0 nM 5.64 Antipoliferative activity against human Caco2 cells after 48 hrs by MTT assay 26562542
ADMET IC50 = 2500.0 nM 5.6 Cytotoxicity against human L02 cells after 48 hrs by MTT assay 26562542
PC-3 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28216405
L02 IC50 = 21240.0 nM 4.67 Antiproliferative activity against human L02 cells after 72 hrs by MTT assay 28216405

Literature References

PubMed DOI Target Context # Activities
28216405 10.1016/j.bmcl.2017.01.084 Vitamin D3 receptor 3
26562542 10.1016/j.ejmech.2015.10.042 NON-PROTEIN TARGET 2
28216405 10.1016/j.bmcl.2017.01.084 Unchecked 2
26562542 10.1016/j.ejmech.2015.10.042 Vitamin D3 receptor 1
26562542 10.1016/j.ejmech.2015.10.042 MCF7 1
26562542 10.1016/j.ejmech.2015.10.042 HepG2 1
26562542 10.1016/j.ejmech.2015.10.042 ADMET 1
28216405 10.1016/j.bmcl.2017.01.084 MCF7 1
28216405 10.1016/j.bmcl.2017.01.084 PC-3 1
28216405 10.1016/j.bmcl.2017.01.084 L02 1

Data from ChEMBL 36 via Core Engine