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

CHEMBL16192

CP-96345
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
COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16192
Name CP-96345
Phase Preclinical
Structure Type MOL
InChI Key FLNYLINBEZROPL-NSOVKSMOSA-N
16
Targets
53
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
5.08
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O
MW 412.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.11

Activity Summary

IC50 38 meas. best 9.7
Ki 9 meas. best 9.52
Kd 6 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.7 8.7841 0.2 27
Substance-P receptor
CHEMBL249
 Ki 9.52 9.114 0.3 5
Substance-P receptor
CHEMBL249
 Kd 9.5 8.5625 0.3 4
Substance-P receptor
CHEMBL3942
 IC50 9.4 9.325 0.4 2
U11 MG
CHEMBL615020
 Ki 8.4 8.34 4.0 2
U373 MG
CHEMBL615024
 IC50 8.05 8.05 9.0 1
Substance-P receptor
CHEMBL2668
 IC50 7.62 7.62 24.0 1
Substance-P receptor
CHEMBL4027
 IC50 7.5 7.5 32.0 1
Cavia porcellus
CHEMBL369
 IC50 7.05 7.05 90.0 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.04 6.04 906.2 1
Psychosine receptor
CHEMBL3714081
 IC50 5.95 5.95 1115.2 1
Neuromedin-K receptor
CHEMBL3154
 Kd 5.6 5.6 2511.9 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.31 5.31 4935.1 1
A549
CHEMBL392
 IC50 4.33 4.33 46830.0 1
Substance-K receptor
CHEMBL3433
 Kd 4.3 4.3 50118.7 1
MRC5
CHEMBL614181
 IC50 4.24 4.24 57900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.2 nM 9.7 Tested against cloned human NK1 receptor by displacement of 125 I -labeled subst... 8393115
Substance-P receptor Ki = 0.3 nM 9.52 Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in ... 22574973
Substance-P receptor Kd = 0.3162 nM 9.5 Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue e... 8576917
Substance-P receptor IC50 = 0.33 nM 9.48 Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using ... -
Substance-P receptor IC50 = 0.35 nM 9.46 Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... 8576917
Substance-P receptor IC50 = 0.4 nM 9.4 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597
Substance-P receptor IC50 = 0.4 nM 9.4 Binding affinity towards cloned neurokinin 1 receptor, based on the displacement... 7513763
Substance-P receptor Ki = 0.4 nM 9.4 Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed i... 22574973
Substance-P receptor IC50 = 0.4 nM 9.4 Inhibitory activity against Tachykinin receptor 1 in guinea pig brain using [125... 8576917
Substance-P receptor IC50 = 0.45 nM 9.35 Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... 7535362
Substance-P receptor IC50 = 0.48 nM 9.32 Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cell... 7520943
Substance-P receptor IC50 = 0.5 nM 9.3 Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells -
Substance-P receptor IC50 = 0.5 nM 9.3 Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... 7535362
Substance-P receptor IC50 = 0.5 nM 9.3 Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor ... -
Substance-P receptor IC50 = 0.5 nM 9.3 Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in C... -
Substance-P receptor IC50 = 0.5 nM 9.3 Binding affinity towards human Tachykinin receptor 1 by the displacement of [125... -
Substance-P receptor IC50 = 0.52 nM 9.28 Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displ... -
Substance-P receptor IC50 = 0.56 nM 9.25 Antagonism of the guinea pig tachykinin NK1 receptor -
Substance-P receptor IC50 = 0.66 nM 9.18 Antagonist activity at NK1 receptor (unknown origin) 24075145
Substance-P receptor Ki = 0.66 nM 9.18 In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using... 1282570

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 346
- 10.6019/CHEMBL4689842 U2OS 344
- 10.6019/CHEMBL4689842 Fibroblast 344
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
7535362 10.1021/jm00006a012 Mustela putorius furo 8
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
8576917 10.1021/jm950616c Substance-P receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
22574973 10.1021/jm2017072 Substance-P receptor 4

Data from ChEMBL 36 via Core Engine