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Compound Detail

CHEMBL290364

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Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290364
Phase Preclinical
Structure Type MOL
InChI Key WQZUOBIIPDZRJP-WUFINQPMSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N3O
MW 463.63
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 7.92 7.782 12.0 5
U373 MG
CHEMBL615024
 IC50 7.92 7.92 12.0 1
Neuromedin-K receptor
CHEMBL4429
 IC50 5.58 5.58 2650.0 1
Substance-K receptor
CHEMBL4815
 IC50 5.55 5.55 2790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 12.0 nM 7.92 Tested for the inhibitory potency against Neurokinin 1 NK1 receptor -
U373 MG IC50 = 12.0 nM 7.92 Compound was tested for inhibition of substance P induced phosphatidyl inositol ... -
Substance-P receptor IC50 = 12.0 nM 7.92 Binding affinity against NK1 receptor by displacement of [3H]SP from bovine reti... -
Substance-P receptor IC50 = 12.0 nM 7.92 Tested for the binding affinity against neurokinin NK1 receptor -
Substance-P receptor IC50 = 13.0 nM 7.89 Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina -
Substance-P receptor IC50 = 55.0 nM 7.26 Compound was tested for inhibition of NK1 receptor from gerbil midbrain -
Neuromedin-K receptor IC50 = 2650.0 nM 5.58 Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3... -
Substance-K receptor IC50 = 2790.0 nM 5.55 Compound was tested for inhibition of [125I]NKA radioligand binding to NK2 recep... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00287-9 Substance-P receptor 2
- 10.1016/S0960-894X(96)00623-3 Substance-P receptor 1
- 10.1016/0960-894X(96)00287-9 U373 MG 1
- 10.1016/0960-894X(96)00287-9 Substance-K receptor 1
- 10.1016/0960-894X(96)00287-9 Neuromedin-K receptor 1
- 10.1016/0960-894X(96)00287-9 Gerbillinae 1
- 10.1016/S0960-894X(96)00563-X Substance-P receptor 1
- 10.1016/S0960-894X(96)00624-5 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine