UCN-01

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Synonyms
Status
Molecule Category Free-form
UNII 7BU5H4V94A

Structure

InChI Key PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Smiles CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChI
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O4
Molecular Weight 482.54
AlogP 3.84
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 89.68
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
3-phosphoinositide dependent protein kinase-1 inhibitor INHIBITOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- 42-250 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 4.1-62 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- 4.1-62 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- 4.1-62 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC iota subfamily
- 4.1-62 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- 5.6-10 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- 4.1-62 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- 10 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.6-30 - - -

Target Conservation

Protein: Serine/threonine-protein kinase Chk1
Description: Serine/threonine-protein kinase Chk1
Organism : Homo sapiens
O14757 ENSG00000149554
Protein: 3-phosphoinositide dependent protein kinase-1
Description: 3-phosphoinositide-dependent protein kinase 1
Organism : Homo sapiens
O15530 ENSG00000140992
Protein: Protein kinase C (PKC)
Description: Serine/threonine-protein kinase D3
Organism : Homo sapiens
O94806 ENSG00000115825
Protein: Protein kinase C (PKC)
Description: Protein kinase C gamma type
Organism : Homo sapiens
P05129 ENSG00000126583
Protein: Protein kinase C (PKC)
Description: Protein kinase C beta type
Organism : Homo sapiens
P05771 ENSG00000166501
Protein: Cyclin-dependent kinase 4
Description: Cyclin-dependent kinase 4
Organism : Homo sapiens
P11802 ENSG00000135446
Protein: Protein kinase C (PKC)
Description: Protein kinase C alpha type
Organism : Homo sapiens
P17252 ENSG00000154229
Protein: Protein kinase C (PKC)
Description: Protein kinase C eta type
Organism : Homo sapiens
P24723 ENSG00000027075
Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374
Protein: Protein kinase C (PKC)
Description: Protein kinase C iota type
Organism : Homo sapiens
P41743 ENSG00000163558
Protein: Cyclin-dependent kinase 6
Description: Cyclin-dependent kinase 6
Organism : Homo sapiens
Q00534 ENSG00000105810
Protein: Protein kinase C (PKC)
Description: Protein kinase C epsilon type
Organism : Homo sapiens
Q02156 ENSG00000171132
Protein: Protein kinase C (PKC)
Description: Protein kinase C theta type
Organism : Homo sapiens
Q04759 ENSG00000065675
Protein: Protein kinase C (PKC)
Description: Protein kinase C zeta type
Organism : Homo sapiens
Q05513 ENSG00000067606
Protein: Protein kinase C (PKC)
Description: Protein kinase C delta type
Organism : Homo sapiens
Q05655 ENSG00000163932
Protein: Protein kinase C (PKC)
Description: Serine/threonine-protein kinase D1
Organism : Homo sapiens
Q15139 ENSG00000184304

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL574737
FDA SRS 7BU5H4V94A
SureChEMBL SCHEMBL16946789
ZINC ZINC000033901069
CONTENTS