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Compound Detail

CHEMBL307152

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Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307152
Phase Preclinical
Structure Type MOL
InChI Key SDUWPCYMTHMQAZ-WGSAOQKQSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
4.68
ALogP
5
HBA
4
HBD
99.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O3
MW 494.60
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness 0.38

Activity Summary

IC50 10 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.72 7.515 19.0 2
CaM kinase II
CHEMBL2097164
 IC50 6.67 6.67 216.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 5.99 5.99 1030.0 1
HCT-116
CHEMBL394
 IC50 5.98 5.98 1050.0 1
NCI-H460
CHEMBL396
 IC50 5.78 5.78 1670.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.53 5.53 2930.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 5.26 5.26 5480.0 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 5.0 5.0 9970.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 4.7 4.7 20200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 19.0 nM 7.72 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
Cyclin-dependent kinase 4/cyclin D1 IC50 = 49.0 nM 7.31 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... 12824014
CaM kinase II IC50 = 216.0 nM 6.67 Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II 12824014
Cyclin-dependent kinase 2/cyclin E IC50 = 1030.0 nM 5.99 Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... 12824014
HCT-116 IC50 = 1050.0 nM 5.98 In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... 12824014
NCI-H460 IC50 = 1670.0 nM 5.78 In vitro antiproliferative activity against human carcinoma cell line H460 (lung... 12824014
cAMP-dependent protein kinase (PKA) IC50 = 2930.0 nM 5.53 Inhibitory activity against Protein kinase A (Histone) 12824014
RAC-alpha serine/threonine-protein kinase IC50 = 5480.0 nM 5.26 Inhibition of Protein kinase B, Akt-1 12824014
Mitogen-activated protein kinase kinase kinase 20 IC50 = 9970.0 nM 5.0 Inhibition of MLK-7 kinase 12824014
Mitogen-activated protein kinase 14 IC50 = 20200.0 nM 4.7 Inhibition of Mitogen-activated protein kinase p38 alpha 12824014

Literature References

PubMed DOI Target Context # Activities
12824014 10.1016/s0960-894x(03)00461-x Unchecked 3
12824014 10.1016/s0960-894x(03)00461-x HCT-116 3
12824014 10.1016/s0960-894x(03)00461-x MAP kinase-activated protein kinase 2 2
12824014 10.1016/s0960-894x(03)00461-x Cyclin-dependent kinase 4/cyclin D1 2
12824014 10.1016/s0960-894x(03)00461-x Rho-associated protein kinase 2 2
12824014 10.1016/s0960-894x(03)00461-x Serine/threonine-protein kinase Sgk1 2
12824014 10.1016/s0960-894x(03)00461-x 3-phosphoinositide-dependent protein kinase 1 2
12824014 10.1016/s0960-894x(03)00461-x Mitogen-activated protein kinase 8 2
12824014 10.1016/s0960-894x(03)00461-x Dual specificity mitogen-activated protein kinase kinase 7 2
12824014 10.1016/s0960-894x(03)00461-x Dual specificity mitogen-activated protein kinase kinase 4 2
12824014 10.1016/s0960-894x(03)00461-x Ribosomal protein S6 kinase alpha-5 2
12824014 10.1016/s0960-894x(03)00461-x Mitogen-activated protein kinase 12 2
12824014 10.1016/s0960-894x(03)00461-x Dual specificity mitogen-activated protein kinase kinase 6 2
12824014 10.1016/s0960-894x(03)00461-x Mitogen-activated protein kinase 1 2
12824014 10.1016/s0960-894x(03)00461-x Dual specificity mitogen-activated protein kinase kinase 1 2
12824014 10.1016/s0960-894x(03)00461-x RAF proto-oncogene serine/threonine-protein kinase 2
12824014 10.1016/s0960-894x(03)00461-x Casein kinase II 2
12824014 10.1016/s0960-894x(03)00461-x Cyclin-dependent kinase 4 2
12824014 10.1016/s0960-894x(03)00461-x MAP kinase-activated protein kinase 5 2
12824014 10.1016/s0960-894x(03)00461-x Tyrosine-protein kinase Fyn 2

Data from ChEMBL 36 via Core Engine