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Compound Detail

CHEMBL307630

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Cn1ccc2ccc3c4[nH]c5c(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307630
Phase Preclinical
Structure Type MOL
InChI Key GPNZOTCLQNMQIC-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.88
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N4O2
MW 450.54
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness 0.04

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.96 7.655 11.0 2
CaM kinase II
CHEMBL2097164
 IC50 7.21 7.21 62.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.97 5.97 1071.5 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 5.97 5.97 1060.0 1
HCT-116
CHEMBL394
 IC50 5.67 5.67 2120.0 1
NCI-H460
CHEMBL396
 IC50 5.61 5.61 2470.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.04 5.04 9140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 11.0 nM 7.96 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
Cyclin-dependent kinase 4/cyclin D1 IC50 = 45.0 nM 7.35 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
CaM kinase II IC50 = 62.0 nM 7.21 Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II 12824014
Cyclin-dependent kinase 2/cyclin E IC50 = 1060.0 nM 5.97 Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... 12824014
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1071.52 nM 5.97 Inhibition of CDK2/Cyclin E (unknown origin) 26741853
HCT-116 IC50 = 2120.0 nM 5.67 In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... 12824014
NCI-H460 IC50 = 2470.0 nM 5.61 In vitro antiproliferative activity against human carcinoma cell line H460 (lung... 12824014
cAMP-dependent protein kinase (PKA) IC50 = 9140.0 nM 5.04 Inhibitory activity against Protein kinase A (Histone) 12824014

Literature References

PubMed DOI Target Context # Activities
12824014 10.1016/s0960-894x(03)00461-x HCT-116 3
12824014 10.1016/s0960-894x(03)00461-x Cyclin-dependent kinase 4/cyclin D1 2
12824014 10.1016/s0960-894x(03)00461-x Cyclin-dependent kinase 4 2
12824014 10.1016/s0960-894x(03)00461-x Cyclin-dependent kinase 2/cyclin E 1
12824014 10.1016/s0960-894x(03)00461-x cAMP-dependent protein kinase (PKA) 1
12824014 10.1016/s0960-894x(03)00461-x CaM kinase II 1
12824014 10.1016/s0960-894x(03)00461-x NCI-H460 1
12824014 10.1016/s0960-894x(03)00461-x No relevant target 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine