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

CHEMBL5435851

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
CC(C)(C)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435851
Phase Preclinical
Structure Type MOL
InChI Key XMTPWAPSQQBCQF-RVMYELPBSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

650.9
MW (Da)
4.66
ALogP
5
HBA
3
HBD
124.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H58N4O5
MW 650.91
Aromatic Rings 0
Heavy Atoms 47
NP-Likeness -0.10

Activity Summary

EC50 6 meas. best 7.8
IC50 2 meas. best 7.05
Ki 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
enterovirus D68
CHEMBL613204
 EC50 7.8 7.0333 15.9 6
Unchecked
CHEMBL612545
 Ki 7.29 7.29 51.4 1
Unchecked
CHEMBL612545
 IC50 7.05 7.05 90.0 1
Cytochrome P450 3A
CHEMBL2364675
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
enterovirus D68 EC50 = 15.89 nM 7.8 Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... 37857371
enterovirus D68 EC50 = 46.7 nM 7.33 Antiviral activity against enterovirus D68 US/KY/14-18953 infected in human RD c... 37857371
Unchecked Ki = 51.4 nM 7.29 Binding affinity to Enterovirus D68 US/KY/14-18953 2A protease expressed in Esch... 37857371
Unchecked IC50 = 90.0 nM 7.05 Inhibition of Enterovirus D68 US/KY/14-18953 2A protease expressed in Escherichi... 37857371
enterovirus D68 EC50 = 101.0 nM 7.0 Antiviral activity against enterovirus D68 US/MO/14-18949 infected in human RD c... 37857371
enterovirus D68 EC50 = 130.0 nM 6.89 Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... 37857371
enterovirus D68 EC50 = 246.0 nM 6.61 Antiviral activity against enterovirus D68 US/IL/14-18956 infected in human RD c... 37857371
enterovirus D68 EC50 = 268.7 nM 6.57 Antiviral activity against enterovirus D68 US/IL/14-18952 infected in human RD c... 37857371
Cytochrome P450 3A IC50 = 570.0 nM 6.24 Inhibition of CYP3A (unknown origin) 37857371

Literature References

PubMed DOI Target Context # Activities
37857371 10.1021/acs.jmedchem.3c00995 enterovirus D68 6
37857371 10.1021/acs.jmedchem.3c00995 ADMET 3
37857371 10.1021/acs.jmedchem.3c00995 Unchecked 2
37857371 10.1021/acs.jmedchem.3c00995 RD 1
37857371 10.1021/acs.jmedchem.3c00995 Cytochrome P450 1A2 1
37857371 10.1021/acs.jmedchem.3c00995 Cytochrome P450 2C9 1
37857371 10.1021/acs.jmedchem.3c00995 Cytochrome P450 2C19 1
37857371 10.1021/acs.jmedchem.3c00995 Cytochrome P450 2D6 1
37857371 10.1021/acs.jmedchem.3c00995 Cytochrome P450 3A 1

Data from ChEMBL 36 via Core Engine