CI-1040

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Synonyms
Status
Molecule Category Free-form
UNII R3K9Y00J04
EPA CompTox DTXSID8048945

Structure

InChI Key GFMMXOIFOQCCGU-UHFFFAOYSA-N
Smiles O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChI
InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14ClF2IN2O2
Molecular Weight 478.66
AlogP 5.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 50.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 89
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - - 107
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 99
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - - - 118
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- - - - 86
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase SGK family
- - - - 111
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PDHK subfamily
- - - - 85
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - - 104
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - 71-98
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - - - 118
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 83
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - - 107
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - 102
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - - - 98-119
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
100 17 - - 96
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 2-46 120-370 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 99
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 12 - - -
Enzyme Kinase Protein kinase regulatory subunit
100 - - - 96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 105
Homo sapiens
100 17-131 - - 71-119
Mus musculus
- 2.45-53 - - 14-50
Oryctolagus cuniculus
- 300 - - 5-117
Rattus norvegicus
- - - - 89-107

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase 2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Related Entries

Cross References

Resources Reference
ChEBI 91353
ChEMBL CHEMBL105442
DrugBank DB12429
FDA SRS R3K9Y00J04
Guide to Pharmacology 5676
PubChem 6918454
SureChEMBL SCHEMBL570330
ZINC ZINC000001489691
CONTENTS