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Compound Detail

CHEMBL1414846

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CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1414846
Phase Preclinical
Structure Type MOL
InChI Key VZHSXXUPQZBDOT-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.88
ALogP
5
HBA
1
HBD
57.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN4O2
MW 436.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 4.69
EC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.69 4.63 20439.0 2
Unchecked
CHEMBL612545
 EC50 4.45 4.45 35390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20439.0 nM 4.69 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 27070.0 nM 4.57 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked EC50 = 35390.0 nM 4.45 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -

Data from ChEMBL 36 via Core Engine