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Compound Detail

CHEMBL5199257

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CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199257
Phase Preclinical
Structure Type MOL
InChI Key SAJVHOUNSZYRAG-NLJOTIRTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

737.9
MW (Da)
-1.47
ALogP
9
HBA
14
HBD
341.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55N15O4
MW 737.91
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 8.53
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Furin
CHEMBL2611
 Ki 9.1 9.1 0.8 1
Furin
CHEMBL2611
 IC50 8.53 8.53 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Furin Ki = 0.8 nM 9.1 Inhibition of furin (unknown origin) 34340303
Furin IC50 = 2.98 nM 8.53 Inhibition of furin (unknown origin) 34340303

Literature References

PubMed DOI Target Context # Activities
34340303 10.1021/acs.jmedchem.1c00518 Furin 2
34340303 10.1021/acs.jmedchem.1c00518 No relevant target 1

Data from ChEMBL 36 via Core Engine