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Compound Detail

CHEMBL3774979

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CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCCC3CCO)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774979
Phase Preclinical
Structure Type MOL
InChI Key JESHQJYUKOEMIP-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.89
ALogP
7
HBA
3
HBD
102.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O
MW 471.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.43 7.43 37.0 1
MCF7
CHEMBL387
 IC50 6.88 6.88 133.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.85 6.77 142.0 2
K562
CHEMBL385
 IC50 6.78 6.78 165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 24.0 nM 7.62 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
Cyclin-dependent kinase 5 IC50 = 37.0 nM 7.43 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
MCF7 IC50 = 133.0 nM 6.88 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 142.0 nM 6.85 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 26851505
K562 IC50 = 165.0 nM 6.78 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 204.0 nM 6.69 Cytotoxicity against human G361 cells assessed as reduction in cell viability af... 26851505

Literature References

PubMed DOI Target Context # Activities
26851505 10.1016/j.ejmech.2016.01.011 NON-PROTEIN TARGET 2
26851505 10.1016/j.ejmech.2016.01.011 MCF7 1
26851505 10.1016/j.ejmech.2016.01.011 K562 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 5 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine