Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3422015

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422015
Phase Preclinical
Structure Type MOL
InChI Key GYGRAOHPQAELJF-OAHLLOKOSA-N
11
Targets
19
Activities
2
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.00
ALogP
7
HBA
0
HBD
77.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2S
MW 433.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

Ki 10 meas. best 8.52
IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 8.7 8.6 2.0 3
Neuromedin-K receptor
CHEMBL4429
 Ki 8.52 8.516 3.0 5
NK-3 receptor
CHEMBL3421526
 Ki 8.2 8.2 6.3 1
Neuromedin-K receptor
CHEMBL3154
 Ki 7.5 7.5 31.6 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.14 5.14 7300.0 1
Substance-P receptor
CHEMBL249
 Ki 5.1 5.1 7943.3 1
Substance-K receptor
CHEMBL2327
 Ki 5.0 5.0 10000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.85 4.85 14000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.66 4.66 22000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.37 4.37 43000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.19 4.19 65000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.09 4.09 81000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.2 mL.min-1.kg-1 Rattus norvegicus
F 49.0 % Rattus norvegicus
Fu 0.036 - Rattus norvegicus
Fu 0.016 - Rattus norvegicus
Fu 11.8 nM Rattus norvegicus
Fu 5.42 nM Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
Tmax 1.133 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 2.0 nM 8.7 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor IC50 = 2.0 nM 8.7 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor Ki = 3.0 nM 8.52 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 3.0 nM 8.52 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 3.0 nM 8.52 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 3.0 nM 8.52 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 3.162 nM 8.5 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor IC50 = 3.981 nM 8.4 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
NK-3 receptor Ki = 6.31 nM 8.2 Displacement of [3H]-SB222200 from monkey NK3R after 90 mins by scintillation co... 25738882
Neuromedin-K receptor Ki = 31.62 nM 7.5 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Neuromedin-K receptor Ki = 32.0 nM 7.5 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7300.0 nM 5.14 Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp as... 25738882
Substance-P receptor Ki = 7943.28 nM 5.1 Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation ... 25738882
Substance-K receptor Ki = 10000.0 nM 5.0 Displacement of [125I]-neurokinin A from human NK2R after 90 mins by scintillati... 25738882
Cytochrome P450 2C9 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2C19 IC50 = 22000.0 nM 4.66 Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ... 25738882
Cytochrome P450 3A4 IC50 = 43000.0 nM 4.37 Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2D6 IC50 = 65000.0 nM 4.19 Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 1A2 IC50 = 81000.0 nM 4.09 Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence o... 25738882

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 ADMET 10
25738882 10.1021/jm5017413 Rattus norvegicus 8
25738882 10.1021/jm5017413 Neuromedin-K receptor 4
25738882 10.1021/jm5017413 Molecular identity unknown 3
25738882 10.1021/jm5017413 No relevant target 2
25738882 10.1021/jm5017413 Cytochrome P450 3A4 1
25738882 10.1021/jm5017413 Cytochrome P450 2D6 1
25738882 10.1021/jm5017413 Cytochrome P450 2C9 1
25738882 10.1021/jm5017413 Cytochrome P450 2C19 1
25738882 10.1021/jm5017413 Cytochrome P450 1A2 1
25738882 10.1021/jm5017413 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25738882 10.1021/jm5017413 NK-3 receptor 1
25738882 10.1021/jm5017413 Substance-P receptor 1
25738882 10.1021/jm5017413 Substance-K receptor 1
25738882 10.1021/jm5017413 Kappa-type opioid receptor 1
25738882 10.1021/jm5017413 Plasma 1

Data from ChEMBL 36 via Core Engine