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Compound Detail

CHEMBL4107668

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Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccccc4)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4107668
Phase Preclinical
Structure Type MOL
InChI Key XPXDUFBCXYPOFW-GOSISDBHSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.53
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O
MW 409.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 7.75
Ki 4 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.75 7.75 18.0 2
Neuromedin-K receptor
CHEMBL4429
 Ki 7.64 7.64 23.0 4
Transcriptional regulator ERG
CHEMBL1293191
 IC50 4.6 4.6 25000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.6 4.6 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 18.0 nM 7.75 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 18.0 nM 7.75 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 23.0 nM 7.64 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 23.0 nM 7.64 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 23.0 nM 7.64 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 23.0 nM 7.64 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25000.0 nM 4.6 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Transcriptional regulator ERG IC50 = 25000.0 nM 4.6 hERG Inhibition Assay: The human Ether-a-go-go Related Gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25000.0 nM 4.6 Inhibiton Assay : hERG: The hERG inhibition study aims at quantifying the in vit... -

Data from ChEMBL 36 via Core Engine