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Compound Detail

CHEMBL306856

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COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCC(O)CC3)c2c1)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306856
Phase Preclinical
Structure Type MOL
InChI Key IHQAQVKWEYAOFQ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
4.18
ALogP
7
HBA
2
HBD
88.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O4
MW 510.59
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.12

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.4 7.86 4.0 2
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.4 8.4 4.0 1
NCI-H460
CHEMBL396
 IC50 5.95 5.95 1130.0 1
HCT-116
CHEMBL394
 IC50 5.9 5.9 1260.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.68 5.68 2089.3 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.55 5.55 2810.0 1
CaM kinase II
CHEMBL2097164
 IC50 5.5 5.5 3130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 4.0 nM 8.4 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
Cyclin-dependent kinase 2/cyclin E IC50 = 4.0 nM 8.4 Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... 12824014
Cyclin-dependent kinase 4/cyclin D1 IC50 = 48.0 nM 7.32 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
NCI-H460 IC50 = 1130.0 nM 5.95 In vitro antiproliferative activity against human carcinoma cell line H460 (lung... 12824014
HCT-116 IC50 = 1260.0 nM 5.9 In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... 12824014
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2089.3 nM 5.68 Inhibition of CDK2/Cyclin E (unknown origin) 26741853
cAMP-dependent protein kinase (PKA) IC50 = 2810.0 nM 5.55 Inhibitory activity against Protein kinase A (Histone) 12824014
CaM kinase II IC50 = 3130.0 nM 5.5 Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II 12824014

Literature References

PubMed DOI Target Context # Activities
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 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 HCT-116 1
12824014 10.1016/s0960-894x(03)00461-x NCI-H460 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine