Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL420815

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(C)CC(O)COc1ccccc1C(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420815
Phase Preclinical
Structure Type MOL
InChI Key OVJLBHULUOXYFR-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
3.58
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.63
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 C22H29NO3
MW 355.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 6.31
EC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.38 6.38 416.0 1
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 6.31 6.31 490.0 1
CRMM-2
CHEMBL5465459
 IC50 4.84 4.84 14600.0 1
Unchecked
CHEMBL612545
 IC50 4.65 4.3333 22600.0 3
CRMM-1
CHEMBL5441368
 IC50 4.31 4.31 48700.0 1
L02
CHEMBL4296457
 IC50 4.01 4.01 97200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 416.0 nM 6.38 Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin... 17352460
CCRF-CEM/VCR-1000 IC50 = 490.0 nM 6.31 In vitro multi drug resistance (MDR) reversal inhibitory activity against CCRF-C... 14584949
CRMM-2 IC50 = 14600.0 nM 4.84 Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro... 36868105
Unchecked IC50 = 22600.0 nM 4.65 Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr... 36868105
CRMM-1 IC50 = 48700.0 nM 4.31 Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro... 36868105
Unchecked IC50 = 61200.0 nM 4.21 Antiproliferative activity against human CM2005.1 cells cells assessed as cell g... 36868105
Unchecked IC50 = 71900.0 nM 4.14 Antiproliferative activity against human PIG1 cells cells assessed as cell growt... 36868105
L02 IC50 = 97200.0 nM 4.01 Antiproliferative activity against human HL7702 cells cells assessed as cell gro... 36868105

Literature References

PubMed DOI Target Context # Activities
36868105 10.1016/j.ejmech.2023.115238 Unchecked 4
7629817 10.1021/jm00014a031 CCRF-CEM 2
14584949 10.1021/jm030876r No relevant target 2
8941391 10.1021/jm960384x CCRF-CEM 2
14584949 10.1021/jm030876r CCRF-CEM/VCR-1000 1
8941391 10.1021/jm960384x No relevant target 1
17352460 10.1021/jm060604z ATP-dependent translocase ABCB1 1
36868105 10.1016/j.ejmech.2023.115238 CRMM-2 1
36868105 10.1016/j.ejmech.2023.115238 CRMM-1 1
36868105 10.1016/j.ejmech.2023.115238 L02 1

Data from ChEMBL 36 via Core Engine