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Compound Detail

CHEMBL317865

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CCCOc1nc2c(NCc3ccccc3)nc(NC(CC)CO)nc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317865
Phase Preclinical
Structure Type MOL
InChI Key BYEDYARNUIAGPN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.99
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N6O2
MW 412.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.7 4.7 20000.0 1
MCF7
CHEMBL387
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 20000.0 nM 4.7 Cytotoxic property against K562 cell line was determined 12941319
MCF7 IC50 = 50000.0 nM 4.3 Cytotoxic property against MCF-7 cell line was determined 12941319

Literature References

PubMed DOI Target Context # Activities
12941319 10.1016/s0960-894x(03)00632-2 Cyclin-dependent kinase 1 1
12941319 10.1016/s0960-894x(03)00632-2 MCF7 1
12941319 10.1016/s0960-894x(03)00632-2 K562 1

Data from ChEMBL 36 via Core Engine