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Compound Detail

CHEMBL1760205

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COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760205
Phase Preclinical
Structure Type MOL
InChI Key SIYPEYKSXSWWFT-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
3.71
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN4O2
MW 410.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.78

Activity Summary

IC50 6 meas. best 6.75
Ki 5 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 6.75 6.75 180.0 1
Neuromedin-K receptor
CHEMBL4429
 Ki 6.27 6.27 540.0 2
Substance-P receptor
CHEMBL249
 Ki 5.66 5.66 2200.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.52 5.52 3000.0 1
Neuromedin-K receptor
CHEMBL3154
 Ki 5.43 5.43 3700.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.22 5.22 6000.0 1
Substance-K receptor
CHEMBL2327
 Ki 5.0 5.0 10000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.68 4.68 21000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.54 4.54 29000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.005 - Rattus norvegicus
T1/2 0.7333 hr Rattus norvegicus
T1/2 4.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 180.0 nM 6.75 Antagonist activity at human recombinant NK3 receptor expressed in CHO cells ass... 21376585
Neuromedin-K receptor Ki = 540.0 nM 6.27 Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in C... 21376585
Neuromedin-K receptor Ki = 540.0 nM 6.27 Binding affinity to human NK3 receptor by radioligand binding assay 21376585
Substance-P receptor Ki = 2200.0 nM 5.66 Binding affinity to human NK1 receptor by radioligand binding assay 21376585
Cytochrome P450 2C9 IC50 = 3000.0 nM 5.52 Inhibition of CYP2C9 21376585
Neuromedin-K receptor Ki = 3700.0 nM 5.43 Binding affinity to rat NK3 receptor by radioligand binding assay 21376585
Cytochrome P450 2C19 IC50 = 6000.0 nM 5.22 Inhibition of CYP2C19 21376585
Substance-K receptor Ki = 10000.0 nM 5.0 Binding affinity to human NK2 receptor by radioligand binding assay 21376585
Cytochrome P450 3A4 IC50 = 12000.0 nM 4.92 Inhibition of CYP3A4 21376585
Cytochrome P450 1A2 IC50 = 21000.0 nM 4.68 Inhibition of CYP1A2 21376585
Cytochrome P450 2D6 IC50 = 29000.0 nM 4.54 Inhibition of CYP2D6 21376585

Literature References

PubMed DOI Target Context # Activities
21376585 10.1016/j.bmcl.2011.02.033 Neuromedin-K receptor 4
21376585 10.1016/j.bmcl.2011.02.033 Rattus norvegicus 4
21376585 10.1016/j.bmcl.2011.02.033 Plasma 3
21376585 10.1016/j.bmcl.2011.02.033 Unchecked 3
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 3A4 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2D6 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 1A2 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2C9 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2C19 1
21376585 10.1016/j.bmcl.2011.02.033 Liver microsomes 1
21376585 10.1016/j.bmcl.2011.02.033 HepG2 1
21376585 10.1016/j.bmcl.2011.02.033 Nucleic Acid 1
21376585 10.1016/j.bmcl.2011.02.033 Brain 1
21376585 10.1016/j.bmcl.2011.02.033 Substance-K receptor 1
21376585 10.1016/j.bmcl.2011.02.033 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine