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Compound Detail

CHEMBL4097792

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CCN(CC)CCCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097792
Phase Preclinical
Structure Type MOL
InChI Key ZFIQXFYAULSUJA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.07
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O
MW 428.54
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 6.72
Kd 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.72 6.72 190.0 1
CA46
CHEMBL612566
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 Kd 5.57 5.18 2700.0 4
A549
CHEMBL392
 IC50 4.98 4.98 10500.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 190.0 nM 6.72 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
CA46 IC50 = 380.0 nM 6.42 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 2700.0 nM 5.57 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
Unchecked Kd = 4200.0 nM 5.38 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
A549 IC50 = 10500.0 nM 4.98 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 12800.0 nM 4.89 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
Unchecked Kd = 13200.0 nM 4.88 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170
Unchecked IC50 = 18320.0 nM 4.74 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