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Compound Detail

CHEMBL3775608

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

Basic Information

ChEMBL ID CHEMBL3775608
Phase Preclinical
Structure Type MOL
InChI Key JZBRRQXXXSBXIS-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.88
ALogP
8
HBA
5
HBD
137.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N8O
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.77 7.77 17.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.29 7.29 51.0 1
MCF7
CHEMBL387
 IC50 6.51 6.51 310.0 1
K562
CHEMBL385
 IC50 6.16 6.16 700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.11 6.05 781.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5 IC50 = 17.0 nM 7.77 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
Cyclin-dependent kinase 2/cyclin E1 IC50 = 51.0 nM 7.29 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
MCF7 IC50 = 310.0 nM 6.51 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26851505
K562 IC50 = 700.0 nM 6.16 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 781.0 nM 6.11 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 26851505
NON-PROTEIN TARGET IC50 = 1018.0 nM 5.99 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 MCF7 6
26851505 10.1016/j.ejmech.2016.01.011 NON-PROTEIN TARGET 3
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