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Compound Detail

CHEMBL4094411

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OCCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094411
Phase Preclinical
Structure Type MOL
InChI Key HXJYIFALQOYODM-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.33
ALogP
7
HBA
2
HBD
89.0
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 C20H17N5O2
MW 359.39
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 5.12
Kd 4 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.55 5.1675 2800.0 4
CA46
CHEMBL612566
 IC50 5.12 5.12 7550.0 1
Raji
CHEMBL614628
 IC50 4.82 4.82 15290.0 1
A549
CHEMBL392
 IC50 4.66 4.66 21860.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2840.0 nM 5.55 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
Unchecked Kd = 2800.0 nM 5.55 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
CA46 IC50 = 7550.0 nM 5.12 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 12600.0 nM 4.9 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170
Raji IC50 = 15290.0 nM 4.82 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 21600.0 nM 4.67 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
A549 IC50 = 21860.0 nM 4.66 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked IC50 = 28270.0 nM 4.55 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 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