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Compound Detail

CHEMBL141247

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O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141247
Phase Preclinical
Structure Type MOL
InChI Key KLVYMYQTRZCMLE-CYBMUJFWSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
3.02
ALogP
3
HBA
2
HBD
74.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O2
MW 308.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.16

Activity Summary

IC50 16 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.7 8.04 2.0 2
Unchecked
CHEMBL612545
 IC50 7.38 7.38 42.0 2
CDK6/cyclin D1
CHEMBL2111455
 IC50 7.15 7.15 71.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 7.15 7.15 71.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.11 7.11 78.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.1 6.73 80.0 2
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.91 6.33 122.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.64 5.64 2300.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 5.55 5.55 2800.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.3 5.3 5000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 Inhibition of CDK4 16584130
Unchecked IC50 = 42.0 nM 7.38 Inhibitory activity against CDK4 using recombinant human cyclin D2-CDK4 complex ... 11741479
Unchecked IC50 = 42.0 nM 7.38 Inhibition of cyclin D2-CDK4 ser/thr kinase. 11741480
Cyclin-dependent kinase 4 IC50 = 42.0 nM 7.38 Inhibition of CDK4 16876403
CDK6/cyclin D1 IC50 = 71.0 nM 7.15 Inhibition of cyclin D1-CDK6 ser/thr kinase. 11741480
Cyclin-dependent kinase 6 IC50 = 71.0 nM 7.15 Inhibition of CDK6 16876403
Cyclin-dependent kinase 2/cyclin A IC50 = 78.0 nM 7.11 Inhibition of cyclin A-CDK2 ser/thr kinase. 11741480
Cyclin-dependent kinase 2 IC50 = 80.0 nM 7.1 Inhibition of CDK2 16876403
Cyclin-dependent kinase 1/cyclin B IC50 = 120.0 nM 6.92 Inhibition of cyclin B-CDK1 ser/thr kinase. 11741480
Cyclin-dependent kinase 1 IC50 = 122.0 nM 6.91 Inhibition of CDK1 16876403
Cyclin-dependent kinase 2 IC50 = 440.0 nM 6.36 Inhibition of CDK2 16584130
Cyclin-dependent kinase 1 IC50 = 1800.0 nM 5.75 Inhibition of CDK1 16584130
Tyrosine-protein kinase Lck IC50 = 2300.0 nM 5.64 Inhibition of Lck tyrosine kinase. 11741480
Vascular endothelial growth factor receptor 1 IC50 = 2800.0 nM 5.55 Inhibition of Flt-1 tyrosine kinase. 11741480
Platelet-derived growth factor receptor beta IC50 = 5000.0 nM 5.3 Inhibition of PDGFRbeta tyrosine kinase. 11741480
Fibroblast growth factor receptor 1 IC50 = 6700.0 nM 5.17 Inhibition of fibroblast growth factor receptor 1 11741480

Literature References

PubMed DOI Target Context # Activities
11741480 10.1021/jm010326y Unchecked 17
16584130 10.1208/aapsj080125 Cyclin-dependent kinase 1 1
11741479 10.1021/jm0103256 Unchecked 1
11741480 10.1021/jm010326y Cyclin-dependent kinase 4 1
11741480 10.1021/jm010326y Platelet-derived growth factor receptor beta 1
11741480 10.1021/jm010326y Fibroblast growth factor receptor 1 1
11741480 10.1021/jm010326y Epidermal growth factor receptor 1
11741480 10.1021/jm010326y Tyrosine-protein kinase ZAP-70 1
11741480 10.1021/jm010326y Vascular endothelial growth factor receptor 1 1
11741480 10.1021/jm010326y Tyrosine-protein kinase Lck 1
11741480 10.1021/jm010326y Proto-oncogene tyrosine-protein kinase Src 1
11741480 10.1021/jm010326y Dual specificity mitogen-activated protein kinase kinase 1 1
11741480 10.1021/jm010326y Mitogen-activated protein kinase 3 1
11741480 10.1021/jm010326y Mitogen-activated protein kinase 14 1
11741480 10.1021/jm010326y CaM kinase II 1
11741480 10.1021/jm010326y RAC-alpha serine/threonine-protein kinase 1
11741480 10.1021/jm010326y Protein kinase C (PKC) 1
11741480 10.1021/jm010326y cAMP-dependent protein kinase (PKA) 1
11741480 10.1021/jm010326y Cyclin-dependent kinase 2/cyclin A 1
11741480 10.1021/jm010326y Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine