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Compound Detail

CHEMBL3775792

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

Basic Information

ChEMBL ID CHEMBL3775792
Phase Preclinical
Structure Type MOL
InChI Key BSQNZDHZPYKQMW-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.33
ALogP
7
HBA
4
HBD
111.6
PSA (Ų)
0.33
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 C24H29N7O
MW 431.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 9.0 9.0 1.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.05 8.05 9.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.05 8.05 9.0 1
MCF7
CHEMBL387
 IC50 7.62 7.62 24.0 2
K562
CHEMBL385
 IC50 7.54 7.54 29.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.32 7.195 48.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5 IC50 = 1.0 nM 9.0 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
Cyclin-dependent kinase 5 IC50 = 1.0 nM 9.0 Inhibition of CDK5 (unknown origin) expressed in baculovirus infected Sf9 cells ... 37234044
Cyclin-dependent kinase 2/cyclin E1 IC50 = 9.0 nM 8.05 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
Cyclin-dependent kinase 2 IC50 = 9.0 nM 8.05 Inhibition of CDK2 (unknown origin) expressed in baculovirus infected Sf9 cells ... 37234044
MCF7 IC50 = 24.0 nM 7.62 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26851505
MCF7 IC50 = 24.0 nM 7.62 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37234044
K562 IC50 = 29.0 nM 7.54 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 48.0 nM 7.32 Cytotoxicity against human G361 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 85.0 nM 7.07 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 26851505

Literature References

PubMed DOI Target Context # Activities
26851505 10.1016/j.ejmech.2016.01.011 G-361 4
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2 2
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
37234044 10.1021/acs.jmedchem.3c00566 Cyclin-dependent kinase 5 1
37234044 10.1021/acs.jmedchem.3c00566 Cyclin-dependent kinase 2 1
37234044 10.1021/acs.jmedchem.3c00566 MCF7 1

Data from ChEMBL 36 via Core Engine