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Compound Detail

CHEMBL5196543

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Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196543
Phase Preclinical
Structure Type MOL
InChI Key CPQVAKZHOMXNHY-UHFFFAOYSA-N
12
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.13
ALogP
5
HBA
0
HBD
41.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O
MW 386.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

IC50 11 meas. best 6.46
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent Clp protease proteolytic subunit, mitochondrial
CHEMBL4523305
 EC50 6.52 6.12 300.0 2
MV4-11
CHEMBL613835
 IC50 6.46 6.46 350.0 1
HCT-116
CHEMBL394
 IC50 6.4 6.4 400.0 1
DLD-1
CHEMBL614285
 IC50 6.28 6.28 520.0 1
SW-620
CHEMBL612262
 IC50 6.19 6.19 640.0 1
Raji
CHEMBL614628
 IC50 5.97 5.97 1060.0 1
SW480
CHEMBL612544
 IC50 5.96 5.96 1100.0 1
HCT-15
CHEMBL612263
 IC50 5.89 5.89 1280.0 1
U-251
CHEMBL615022
 IC50 5.69 5.69 2060.0 1
A549
CHEMBL392
 IC50 5.67 5.67 2140.0 1
HT-29
CHEMBL384
 IC50 5.28 5.28 5300.0 1
MDA-MB-231
CHEMBL400
 IC50 4.98 4.98 10470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 300.0 nM 6.52 Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia ... 35609303
MV4-11 IC50 = 350.0 nM 6.46 Anti-leukemia activity against human MV4-11 cells assessed as decrease in cell p... 38620134
HCT-116 IC50 = 400.0 nM 6.4 Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by C... 35609303
DLD-1 IC50 = 520.0 nM 6.28 Antiproliferative activity against human DLD-1 cells incubated for 48 hrs by CCK... 35609303
SW-620 IC50 = 640.0 nM 6.19 Antiproliferative activity against human SW-620 cells incubated for 48 hrs by CC... 35609303
Raji IC50 = 1060.0 nM 5.97 Antiproliferative activity against human Raji cells incubated for 48 hrs by CCK-... 35609303
SW480 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human SW480 cells incubated for 48 hrs by CCK... 35609303
HCT-15 IC50 = 1280.0 nM 5.89 Antiproliferative activity against human HCT-15 cells incubated for 48 hrs by CC... 35609303
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 1920.0 nM 5.72 Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase... 38620134
U-251 IC50 = 2060.0 nM 5.69 Antiproliferative activity against human U-251 cells incubated for 48 hrs by CCK... 35609303
A549 IC50 = 2140.0 nM 5.67 Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK-... 35609303
HT-29 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human HT-29 cells incubated for 48 hrs by CCK... 35609303
MDA-MB-231 IC50 = 10470.0 nM 4.98 Antiproliferative activity against human MDA-MB-231 cells incubated for 48 hrs b... 35609303

Literature References

PubMed DOI Target Context # Activities
35609303 10.1021/acs.jmedchem.1c02071 HCT-116 2
38620134 10.1021/acs.jmedchem.4c00338 ATP-dependent Clp protease proteolytic subunit, mitochondrial 2
35609303 10.1021/acs.jmedchem.1c02071 MDA-MB-231 1
35609303 10.1021/acs.jmedchem.1c02071 A549 1
35609303 10.1021/acs.jmedchem.1c02071 HEK293 1
35609303 10.1021/acs.jmedchem.1c02071 Raji 1
35609303 10.1021/acs.jmedchem.1c02071 HT-29 1
35609303 10.1021/acs.jmedchem.1c02071 SW-620 1
35609303 10.1021/acs.jmedchem.1c02071 DLD-1 1
35609303 10.1021/acs.jmedchem.1c02071 ATP-dependent Clp protease proteolytic subunit, mitochondrial 1
35609303 10.1021/acs.jmedchem.1c02071 U-251 1
35609303 10.1021/acs.jmedchem.1c02071 HCT-15 1
35609303 10.1021/acs.jmedchem.1c02071 SW480 1
35609303 10.1021/acs.jmedchem.1c02071 H9c2 1
38620134 10.1021/acs.jmedchem.4c00338 MV4-11 1

Data from ChEMBL 36 via Core Engine