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Compound Detail

CHEMBL3747448

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Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747448
Phase Preclinical
Structure Type MOL
InChI Key KUEIHNZYDWMRGR-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.32
ALogP
5
HBA
2
HBD
85.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O
MW 411.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 5 meas. best 8.22
EC50 1 meas. best 6.89
Ki 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 8.22 6.84 6.0 4
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 Ki 7.54 7.54 28.6 1
MIA PaCa-2
CHEMBL614725
 EC50 6.89 6.89 128.0 1
A549
CHEMBL392
 IC50 6.23 6.23 590.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transitional endoplasmic reticulum ATPase IC50 = 6.0 nM 8.22 Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence ass... 26565666
Transitional endoplasmic reticulum ATPase Ki = 28.6 nM 7.54 Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-t... 30830772
MIA PaCa-2 EC50 = 128.0 nM 6.89 Antiproliferative activity against human MIAPaCa2 cells 30830772
Transitional endoplasmic reticulum ATPase IC50 = 250.0 nM 6.6 Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protei... 26565666
Transitional endoplasmic reticulum ATPase IC50 = 500.0 nM 6.3 Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 pol... 26565666
Transitional endoplasmic reticulum ATPase IC50 = 580.0 nM 6.24 Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP po... 26565666
A549 IC50 = 590.0 nM 6.23 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 26565666

Literature References

PubMed DOI Target Context # Activities
26565666 10.1021/acs.jmedchem.5b01346 Transitional endoplasmic reticulum ATPase 4
26565666 10.1021/acs.jmedchem.5b01346 A549 2
30830772 10.1021/acs.jmedchem.9b00144 Transitional endoplasmic reticulum ATPase 2
26565666 10.1021/acs.jmedchem.5b01346 NON-PROTEIN TARGET 1
26565666 10.1021/acs.jmedchem.5b01346 Plasma 1
26565666 10.1021/acs.jmedchem.5b01346 ADMET 1
26565666 10.1021/acs.jmedchem.5b01346 No relevant target 1
30830772 10.1021/acs.jmedchem.9b00144 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine