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Compound Detail

CHEMBL1454208

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O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1454208
Phase Preclinical
Structure Type MOL
InChI Key URPKVELJRWKNQS-UHFFFAOYSA-N
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

250.7
MW (Da)
3.13
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8ClFN2O
MW 250.66
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.32

Activity Summary

EC50 4 meas. best 6.01
IC50 1 meas. best 4.18
Kd 1 meas. best 3.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
CHEMBL2221348
 EC50 6.01 6.01 980.0 1
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL5530
 EC50 5.84 5.535 1460.0 2
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL2476
 EC50 5.08 5.08 8230.0 1
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)
CHEMBL2221347
 IC50 4.18 4.18 66000.0 1
Beta-secretase 1
CHEMBL4822
 Kd 3.94 3.94 114000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 980.0 nM 6.01 Agonist activity at KCNQ2/KCNQ3 expressed in CHO cells assessed as increase in K... 24900334
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: Mode of action assay - current amplitude concentration respons... -
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 5900.0 nM 5.23 PUBCHEM_BIOASSAY: Mode of action - deactivation constant concentration response ... -
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 8230.0 nM 5.08 FluxOR potassium ion channel assay: Cell preparation: CHO-KCNQ2 cells were cultu... -
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) IC50 = 66000.0 nM 4.18 Antagonist activity at KCNQ1/MINK expressed in CHO cells assessed as inhibition ... 24900334
Beta-secretase 1 Kd = 114000.0 nM 3.94 Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectros... 26978477

Literature References

PubMed DOI Target Context # Activities
26978477 10.1021/acs.jmedchem.5b01917 Beta-secretase 1 4
26978477 10.1021/acs.jmedchem.5b01917 Cathepsin D 3
24900334 10.1021/ml200053x Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 1
24900334 10.1021/ml200053x Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 1
35878013 10.1021/acs.jmedchem.1c02115 Potassium voltage-gated channel subfamily KQT member 2 1

Data from ChEMBL 36 via Core Engine