SELICICLIB

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Synonyms
Status
Molecule Category Free-form
UNII 0ES1C2KQ94
EPA CompTox DTXSID20171928

Structure

InChI Key BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Smiles CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChI
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N6O
Molecular Weight 354.46
AlogP 3.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 87.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Cyclin-dependent kinase 1 inhibitor INHIBITOR PubMed PubMed PubMed
Cyclin-dependent kinase 2 inhibitor INHIBITOR PubMed PubMed PubMed
Cyclin-dependent kinase 5 inhibitor INHIBITOR PubMed PubMed PubMed
Cyclin-dependent kinase 7 inhibitor INHIBITOR PubMed PubMed PubMed
Cyclin-dependent kinase 9 inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - - - 29
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - 28
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - - - 29
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 160-320 - 1
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
151 43.2-707.95 - 250 10-95
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 160-940 - - 40-85
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 360-800 - - 26-87
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 220-950 - 790 19-87
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 990 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- 620-710 470-700 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - - - 63-63
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 13-25
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - - - 10
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 38
Enzyme Kinase Protein kinase regulatory subunit
- 160-940 - - 10-85
Other cytosolic protein
151 43.2-950 - 250-790 10-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aplidium
- 160-450 - - -
Asteroidea
- 200-650 - - -
Homo sapiens
151 41-940 160-990 250-790 1-95
Leishmania
- - - - 38.6
Leishmania amazonensis
- - - - -20.3--3.8
Marthasterias glacialis
- 330-450 - - -
Mus musculus
- 620-710 - - 63
Patiria pectinifera
- 310 - - -
Sus scrofa
- 730 - - -

Target Conservation

Protein: Cyclin-dependent kinase 1
Description: Cyclin-dependent kinase 1
Organism : Homo sapiens
P06493 ENSG00000170312
Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374
Protein: Cyclin-dependent kinase 7
Description: Cyclin-dependent kinase 7
Organism : Homo sapiens
P50613 ENSG00000134058
Protein: Cyclin-dependent kinase 9
Description: Cyclin-dependent kinase 9
Organism : Homo sapiens
P50750 ENSG00000136807
Protein: Cyclin-dependent kinase 5
Description: Cyclin-dependent kinase 5
Organism : Homo sapiens
Q00535 ENSG00000164885

Cross References

Resources Reference
CAS NUMBER 186692-46-6
ChEBI 45307
ChEMBL CHEMBL14762
DrugBank DB06195
FDA SRS 0ES1C2KQ94
Guide to Pharmacology 6035
PDB RRC
PubChem 160355
SureChEMBL SCHEMBL94728
ZINC ZINC000001649340
CONTENTS