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Compound Detail

CHEMBL67311

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CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67311
Phase Preclinical
Structure Type MOL
InChI Key XJLATMLVMSFZBN-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
1.20
ALogP
5
HBA
4
HBD
119.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H35N3O5
MW 385.51
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.24

Activity Summary

IC50 9 meas. best 5.45
EC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.45 5.45 3592.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.5657 12670.0 7
Unchecked
CHEMBL612545
 EC50 4.44 4.44 36190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3592.0 nM 5.45 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked IC50 = 12670.0 nM 4.9 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 13671.0 nM 4.86 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 15450.0 nM 4.81 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 20280.0 nM 4.69 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 33340.0 nM 4.48 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked EC50 = 36190.0 nM 4.44 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 77789.0 nM 4.11 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 77581.0 nM 4.11 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -

Data from ChEMBL 36 via Core Engine