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Compound Detail

CHEMBL1517889

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Cc1cc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1517889
Phase Preclinical
Structure Type MOL
InChI Key NHRRIBVIKCYWCH-VMPITWQZSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.64
ALogP
5
HBA
1
HBD
56.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O3
MW 390.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.32

Activity Summary

EC50 2 meas. best 6.99
IC50 2 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.99 5.86 102.0 2
Unchecked
CHEMBL612545
 IC50 4.09 4.06 80500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 102.0 nM 6.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 18630.0 nM 4.73 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 80500.0 nM 4.09 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 92940.0 nM 4.03 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine