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Compound Detail

CHEMBL4063446

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

Basic Information

ChEMBL ID CHEMBL4063446
Phase Preclinical
Structure Type MOL
InChI Key HBVMHIRDALQNDO-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.38
ALogP
6
HBA
1
HBD
68.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O
MW 385.47
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 4.85
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 4.85 4.85 14100.0 1
A549
CHEMBL392
 IC50 4.75 4.75 17760.0 1
Raji
CHEMBL614628
 IC50 4.38 4.38 41670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 14100.0 nM 4.85 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
A549 IC50 = 17760.0 nM 4.75 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Raji IC50 = 41670.0 nM 4.38 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170

Literature References

PubMed DOI Target Context # Activities
28514170 10.1021/acs.jmedchem.7b00016 Unchecked 4
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