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Compound Detail

CHEMBL4105525

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CN1CCN(CCn2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105525
Phase Preclinical
Structure Type MOL
InChI Key RKTZTSPRGYDTLB-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.59
ALogP
8
HBA
1
HBD
75.2
PSA (Ų)
0.43
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 C25H27N7O
MW 441.54
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 6.28
Kd 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.28 6.28 530.0 1
Unchecked
CHEMBL612545
 Kd 5.62 5.0075 2380.0 4
CA46
CHEMBL612566
 IC50 5.52 5.52 3010.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25240.0 1
Raji
CHEMBL614628
 IC50 4.56 4.56 27400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 530.0 nM 6.28 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 2380.0 nM 5.62 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
CA46 IC50 = 3010.0 nM 5.52 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 3100.0 nM 5.51 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
Unchecked IC50 = 25240.0 nM 4.6 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 28514170
Raji IC50 = 27400.0 nM 4.56 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 35300.0 nM 4.45 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
Unchecked Kd = 35200.0 nM 4.45 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 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