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Compound Detail

CHEMBL4092087

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NCCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092087
Phase Preclinical
Structure Type MOL
InChI Key HSIMXTMPOOGSHI-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.30
ALogP
7
HBA
2
HBD
94.8
PSA (Ų)
0.50
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 C20H18N6O
MW 358.41
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 7.0
Kd 4 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.0 7.0 100.0 1
CA46
CHEMBL612566
 IC50 5.64 5.64 2280.0 1
A549
CHEMBL392
 IC50 5.55 5.55 2800.0 1
Unchecked
CHEMBL612545
 Kd 5.46 4.9625 3460.0 4
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 100.0 nM 7.0 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
CA46 IC50 = 2280.0 nM 5.64 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
A549 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 3460.0 nM 5.46 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
Unchecked Kd = 10100.0 nM 5.0 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170
Unchecked IC50 = 10750.0 nM 4.97 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 28514170
Unchecked Kd = 14000.0 nM 4.85 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
Unchecked Kd = 29100.0 nM 4.54 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170

Literature References

PubMed DOI Target Context # Activities
28514170 10.1021/acs.jmedchem.7b00016 Unchecked 9
28514170 10.1021/acs.jmedchem.7b00016 Raji 1
28514170 10.1021/acs.jmedchem.7b00016 A549 1
28514170 10.1021/acs.jmedchem.7b00016 CA46 1

Data from ChEMBL 36 via Core Engine