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Compound Detail

CHEMBL4168948

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CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168948
Phase Preclinical
Structure Type MOL
InChI Key BLBGDRJUWRFEDQ-VSERBBSRSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

887.1
MW (Da)
3.38
ALogP
10
HBA
2
HBD
192.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C48H66N6O10
MW 887.09
Aromatic Rings 2
Heavy Atoms 64
NP-Likeness -0.03

Activity Summary

IC50 8 meas. best 6.36
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 10
CHEMBL2321628
 IC50 6.36 6.36 440.0 1
Substance-K receptor
CHEMBL2327
 IC50 5.75 5.75 1790.0 1
Somatostatin receptor type 3
CHEMBL2028
 IC50 5.51 5.51 3120.0 1
Atypical chemokine receptor 3
CHEMBL2010631
 EC50 5.4 5.4 3970.0 1
Oxytocin receptor
CHEMBL2049
 IC50 5.17 5.17 6780.0 1
Caspase-14
CHEMBL5991
 IC50 5.0 5.0 10100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.78 4.78 16700.0 1
Kallikrein-7
CHEMBL2443
 IC50 4.72 4.72 18900.0 1
Chymase
CHEMBL4068
 IC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 10 IC50 = 440.0 nM 6.36 Antagonist activity at human CCR10 expressed in human U2OS cells assessed as inh... 30015488
Substance-K receptor IC50 = 1790.0 nM 5.75 Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substanc... 30015488
Somatostatin receptor type 3 IC50 = 3120.0 nM 5.51 Antagonist activity at human SSTR3 expressed in HEK293 cells assessed as [Tyr1]-... 30015488
Atypical chemokine receptor 3 EC50 = 3970.0 nM 5.4 Agonist activity at human CXCR7 expressed in CHOK1 cells assessed as induction o... 30015488
Oxytocin receptor IC50 = 6780.0 nM 5.17 Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-... 30015488
Caspase-14 IC50 = 10100.0 nM 5.0 Inhibition of human caspase 14 using Ac-WEHD-AMC fluorogenic peptide as substrat... 30015488
MDA-MB-231 IC50 = 16700.0 nM 4.78 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 30015488
Kallikrein-7 IC50 = 18900.0 nM 4.72 Inhibition of kallikrein 7 (unknown origin) by fluorescence assay 30015488
Chymase IC50 = 23200.0 nM 4.63 Inhibition of chymase (unknown origin) by fluorescence assay 30015488

Literature References

PubMed DOI Target Context # Activities
30015488 10.1021/acs.jmedchem.8b00885 Kallikrein-7 6
30015488 10.1021/acs.jmedchem.8b00885 MDA-MB-231 4
30015488 10.1021/acs.jmedchem.8b00885 C-C chemokine receptor type 10 4
30015488 10.1021/acs.jmedchem.8b00885 Atypical chemokine receptor 3 3
30015488 10.1021/acs.jmedchem.8b00885 Substance-K receptor 2
30015488 10.1021/acs.jmedchem.8b00885 Oxytocin receptor 2
30015488 10.1021/acs.jmedchem.8b00885 Somatostatin receptor type 3 2
30015488 10.1021/acs.jmedchem.8b00885 Chymase 1
30015488 10.1021/acs.jmedchem.8b00885 Caspase-14 1
30015488 10.1021/acs.jmedchem.8b00885 Unchecked 1
30015488 10.1021/acs.jmedchem.8b00885 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine