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Compound Detail

CHEMBL142816

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CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142816
Phase Preclinical
Structure Type MOL
InChI Key RROMZQOFYWOWAP-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.8
MW (Da)
4.86
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN2
MW 298.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.07

Activity Summary

IC50 9 meas. best 6.59
EC50 4 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 6.59 6.59 257.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.37 6.37 425.0 1
Cholinesterase
CHEMBL1914
 IC50 6.12 6.12 762.0 1
Unchecked
CHEMBL612545
 EC50 5.97 5.3175 1082.0 4
Unchecked
CHEMBL612545
 IC50 4.69 4.4183 20290.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 257.0 nM 6.59 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 425.0 nM 6.37 Inhibition of acetylcholinesterase isolated from Human erythrocytes. 11101357
Cholinesterase IC50 = 762.0 nM 6.12 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Unchecked EC50 = 1082.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 6160.0 nM 5.21 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 6390.0 nM 5.19 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 12698.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 20290.0 nM 4.69 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 32080.0 nM 4.49 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 38833.0 nM 4.41 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 40110.0 nM 4.4 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 45750.0 nM 4.34 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 65380.0 nM 4.18 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
11101357 10.1021/jm000980y Unchecked 3
11101357 10.1021/jm000980y Acetylcholinesterase 2
11101357 10.1021/jm000980y Cholinesterase 1

Data from ChEMBL 36 via Core Engine