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Compound Detail

CHEMBL2434990

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CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2434990
Phase Preclinical
Structure Type MOL
InChI Key SLBBZSWGKDNDJZ-JINQPTGOSA-N
9
Targets
14
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
4.82
ALogP
5
HBA
3
HBD
83.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H44N2O4
MW 472.67
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 11 meas. best 6.94
EC50 3 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL1977
 EC50 8.97 8.52 1.1 2
Retinoic acid receptor RXR-alpha/Vitamin D3 receptor
CHEMBL3885632
 EC50 8.17 8.17 6.8 1
Vitamin D3 receptor
CHEMBL1977
 IC50 6.94 6.155 115.3 2
MCF7
CHEMBL387
 IC50 6.51 5.6 307.0 3
HaCaT
CHEMBL614392
 IC50 5.69 5.69 2060.0 1
PC-3
CHEMBL390
 IC50 5.07 5.07 8500.0 1
BXPC-3
CHEMBL614530
 IC50 4.8 4.8 15780.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.76 17500.0 1
ADMET
CHEMBL612558
 IC50 4.76 4.76 17300.0 1
HepG2
CHEMBL395
 IC50 4.32 4.32 47550.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4650.0 ng.hr.mL-1 Rattus norvegicus
AUC 6040.0 ng.hr.mL-1 Rattus norvegicus
CL 1.08 L/hr Rattus norvegicus
CL 3.31 L/hr Rattus norvegicus
F 32.47 % Rattus norvegicus
MRT 5.54 hr Rattus norvegicus
MRT 5.5 hr Rattus norvegicus
T1/2 0.4293 hr Rattus norvegicus
T1/2 2.89 hr Rattus norvegicus
T1/2 3.47 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin D3 receptor EC50 = 1.06 nM 8.97 Agonist activity at VDR in human HL60 cells assessed as induction of cell differ... 24099996
Retinoic acid receptor RXR-alpha/Vitamin D3 receptor EC50 = 6.81 nM 8.17 Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells afte... 30193216
Vitamin D3 receptor EC50 = 8.5 nM 8.07 Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... 26562542
Vitamin D3 receptor IC50 = 115.3 nM 6.94 Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluo... 30193216
MCF7 IC50 = 307.0 nM 6.51 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 24099996
HaCaT IC50 = 2060.0 nM 5.69 Cytotoxicity against human HaCaT cells after 48 hrs by MTT assay 24099996
MCF7 IC50 = 2800.0 nM 5.55 Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay 26562542
Vitamin D3 receptor IC50 = 4300.0 nM 5.37 Binding affinity to VDR in scrambled siRNA-transfected human MCF7 cells assessed... 30193216
PC-3 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 15780.0 nM 4.8 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
NON-PROTEIN TARGET IC50 = 17500.0 nM 4.76 Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay 26562542
ADMET IC50 = 17300.0 nM 4.76 Cytotoxicity against human L02 cells after 48 hrs by MTT assay 26562542
MCF7 IC50 = 18230.0 nM 4.74 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216
HepG2 IC50 = 47550.0 nM 4.32 Antipoliferative activity against human HepG2 cells after 48 hrs by MTT assay 26562542

Literature References

PubMed DOI Target Context # Activities
30193216 10.1016/j.ejmech.2018.08.085 MCF7 17
37406383 10.1016/j.ejmech.2023.115596 Mus musculus 12
30193216 10.1016/j.ejmech.2018.08.085 Rattus norvegicus 9
24099996 10.1016/j.ejmech.2013.09.015 Mus musculus 3
30193216 10.1016/j.ejmech.2018.08.085 Vitamin D3 receptor 3
26562542 10.1016/j.ejmech.2015.10.042 NON-PROTEIN TARGET 2
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
26562542 10.1016/j.ejmech.2015.10.042 Rattus norvegicus 1
30193216 10.1016/j.ejmech.2018.08.085 BXPC-3 1
26562542 10.1016/j.ejmech.2015.10.042 Vitamin D3 receptor 1
30193216 10.1016/j.ejmech.2018.08.085 PC-3 1
24099996 10.1016/j.ejmech.2013.09.015 Vitamin D3 receptor 1
30193216 10.1016/j.ejmech.2018.08.085 Retinoic acid receptor RXR-alpha/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
24099996 10.1016/j.ejmech.2013.09.015 HaCaT 1
37406383 10.1016/j.ejmech.2023.115596 Vitamin D3 receptor 1
24099996 10.1016/j.ejmech.2013.09.015 MCF7 1

Data from ChEMBL 36 via Core Engine