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Compound Detail

CHEMBL1581655

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CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1581655
Phase Preclinical
Structure Type MOL
InChI Key UFEAGCIMDXQMSV-DEOSSOPVSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

605.7
MW (Da)
5.06
ALogP
7
HBA
4
HBD
151.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H43N5O6
MW 605.74
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.67

Activity Summary

EC50 1 meas. best 5.46
IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.46 5.46 3482.0 1
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10563.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3482.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 10563.0 nM 4.98 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine