2-{3-[3-(2,5-DIOXO-4-PHENYLAMINO-2,5-DIHYDRO-1H-PYRROL-3-YL)-INDOL-1-YL]-PROPYL}-ISOTHIOUREA

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FJQLQQSUKIIOJC-UHFFFAOYSA-N
Smiles Br.NC(=N)SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14
InChI
InChI=1S/C22H21N5O2S.BrH/c23-22(24)30-12-6-11-27-13-16(15-9-4-5-10-17(15)27)18-19(21(29)26-20(18)28)25-14-7-2-1-3-8-14;/h1-5,7-10,13H,6,11-12H2,(H3,23,24)(H2,25,26,28,29);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22BrN5O2S
Molecular Weight 500.41
AlogP 2.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 138.29
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 2-2.04 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-2.04 - - -

Cross References

Resources Reference
ChEMBL CHEMBL540357
PubChem 45265671
SureChEMBL SCHEMBL7830826
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