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Compound Detail

CHEMBL4084330

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CN(C)CCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084330
Phase Preclinical
Structure Type MOL
InChI Key CLLXDLUEYGINBE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.90
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O
MW 386.46
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

IC50 4 meas. best 5.97
Kd 4 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 5.97 5.97 1060.0 1
Unchecked
CHEMBL612545
 Kd 5.64 5.0725 2300.0 4
A549
CHEMBL392
 IC50 5.42 5.42 3830.0 1
Raji
CHEMBL614628
 IC50 5.26 5.26 5530.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.66 21870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 2300.0 nM 5.64 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
Unchecked Kd = 2430.0 nM 5.61 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
A549 IC50 = 3830.0 nM 5.42 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Raji IC50 = 5530.0 nM 5.26 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 18000.0 nM 4.75 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
Unchecked IC50 = 21870.0 nM 4.66 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 28514170
Unchecked Kd = 50700.0 nM 4.29 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170

Literature References

PubMed DOI Target Context # Activities
28514170 10.1021/acs.jmedchem.7b00016 Unchecked 37
28514170 10.1021/acs.jmedchem.7b00016 Raji 4
28514170 10.1021/acs.jmedchem.7b00016 A549 3
28514170 10.1021/acs.jmedchem.7b00016 CA46 1

Data from ChEMBL 36 via Core Engine