BI-2536

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 4LJG22T9C6
EPA CompTox DTXSID20226442

Structure

InChI Key XQVVPGYIWAGRNI-JOCHJYFZSA-N
Smiles CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChI
InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H39N7O3
Molecular Weight 521.67
AlogP 3.56
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 102.93
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase PLK1 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 GRK family AGC protein kinase GRK subfamily
- - 850 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - 12-270 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 700 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NIM1 subfamily
- - 770 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 130-930 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 97 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 320-510 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - 12-270 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 700 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 380 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 460-940 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- - 22-23 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 180 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek1
- - 720 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase PKR
- - 460 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family Other protein kinase PLK2
- 13.55-13.55 0.81 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 0.8-830 0.19-4 0.22-3 68.21-101
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 480 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 240-630 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - 150-310 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 180-890 160 - -
Enzyme Transferase
- - 110 - -
Enzyme
- 0.8-830 0.19-4 0.22-3 68.21-101
Epigenetic regulator Reader Bromodomain
- 1.2-300 24-806 56 19.31
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 51 - - -
Homo sapiens
- 0.6-890 0.19-806 0.22-56 19.31-101

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL513909
DrugBank DB16107
FDA SRS 4LJG22T9C6
Guide to Pharmacology 5666
PDB R78
PubChem 11364421
SureChEMBL SCHEMBL372489
ZINC ZINC000013986815
CONTENTS