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Compound Detail

CHEMBL10284

SB-222200
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CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10284
Name SB-222200
Phase Preclinical
Structure Type MOL
InChI Key MQNYRKWJSMQECI-QFIPXVFZSA-N
4
Targets
20
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
6.09
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O
MW 380.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 13 meas. best 8.36
Ki 6 meas. best 8.7
EC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 8.7 8.336 2.0 5
Neuromedin-K receptor
CHEMBL4429
 IC50 8.36 8.1217 4.4 6
Substance-K receptor
CHEMBL2327
 Ki 6.56 6.56 277.0 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.47 5.47 3397.8 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 4.9857 7943.3 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 507.0 ng.hr/g Rattus norvegicus
CL 62.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 107.0 ng/g Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 2.0 nM 8.7 Binding affinity to NK3 receptor (unknown origin) assessed as inhibition constan... 28849908
Neuromedin-K receptor Ki = 3.8 nM 8.42 Binding affinity to human NK3 receptor by radioligand displacement assay 23466604
Neuromedin-K receptor Ki = 4.2 nM 8.38 Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell mem... 8691422
Neuromedin-K receptor IC50 = 4.4 nM 8.36 Inhibition of NK3 receptor (unknown origin) 28849908
Neuromedin-K receptor IC50 = 6.7 nM 8.17 Displacement of [3H]SR142801 from human recombinant NK3 receptor expressed in CH... 26988801
Neuromedin-K receptor IC50 = 6.7 nM 8.17 Displacement of [3H]SR142801 from human recombinant NK3 receptor expressed in CH... 27876250
Neuromedin-K receptor IC50 = 7.1 nM 8.15 Binding affinity to human NK3 receptor by radioligand displacement assay 23466604
Neuromedin-K receptor Ki = 7.943 nM 8.1 Binding affinity to NK3 receptor 19117759
Neuromedin-K receptor Ki = 8.3 nM 8.08 Displacement of radiolabeled SB 222200 from human NK3 receptor 18983139
Neuromedin-K receptor IC50 = 8.8 nM 8.06 Binding affinity to human NK3 receptor by radioligand displacement assay 23582449
Neuromedin-K receptor IC50 = 15.0 nM 7.82 Displacement of radiolabeled SB 222200 from human NK3 receptor 18983139
Substance-K receptor Ki = 277.0 nM 6.56 Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (... 8691422
Free fatty acid receptor 4 EC50 = 3397.76 nM 5.47 GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 -
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL5058564 HEK-293T 6
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5058564 U2OS 4
23466604 10.1016/j.ejmech.2013.01.044 Neuromedin-K receptor 2
19117759 10.1016/j.bmcl.2008.12.005 Brain 2
18983139 10.1021/jm8007618 Neuromedin-K receptor 2

Data from ChEMBL 36 via Core Engine