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Compound Detail

CHEMBL4861277

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Cl.c1ccc2oc(-c3ncc[nH]3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861277
Phase Preclinical
Structure Type MOL
InChI Key RWPPGXMIQFYPRL-UHFFFAOYSA-N
Parent Compound CHEMBL151697
Active Moiety CHEMBL151697
1
Targets
10
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

184.2
MW (Da)
2.82
ALogP
2
HBA
1
HBD
41.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9ClN2O
MW 220.66
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -0.62

Activity Summary

Ki 10 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.92 7.205 0.1 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 2600.0 ng.hr.mL-1 Mus musculus
AUC 2700.0 ng.hr.mL-1 Mus musculus
Cmax 3257.33 nM Mus musculus
Fu 0.071 - Homo sapiens
Fu 0.16 - Mus musculus
T1/2 6.7 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1202 nM 9.92 Displacement of [3H]2-BFI from imidazoline I2 receptor high affinity site in Swi... 34118720
Unchecked Ki = 6.761 nM 8.17 Displacement of [3H]2-BFI from imidazoline I2 receptor high affinity site in pos... 34118720
Unchecked Ki = 213.8 nM 6.67 Displacement of [3H]2-BFI from imidazoline I2 receptor in post-mortem human brai... 34118720
Unchecked Ki = 354.81 nM 6.45 Displacement of [3H]2-BFI from imidazoline I2 receptor high affinity site in rat... 34118720
Unchecked Ki = 954.99 nM 6.02 Displacement of [3H]2-BFI from imidazoline I2 receptor low affinity site in post... 34118720
Unchecked Ki = 1000.0 nM 6.0 Displacement of [3H]2-BFI from imidazoline I2 receptor low affinity site in Swis... 34118720

Literature References

PubMed DOI Target Context # Activities
34118720 10.1016/j.ejmech.2021.113540 ADMET 15
34118720 10.1016/j.ejmech.2021.113540 Unchecked 15
34118720 10.1016/j.ejmech.2021.113540 Mus musculus 6
34118720 10.1016/j.ejmech.2021.113540 No relevant target 5
34118720 10.1016/j.ejmech.2021.113540 Cytochrome P450 3A4 2
34118720 10.1016/j.ejmech.2021.113540 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34118720 10.1016/j.ejmech.2021.113540 Z-138 1
34118720 10.1016/j.ejmech.2021.113540 K562 1
34118720 10.1016/j.ejmech.2021.113540 HL-60 1
34118720 10.1016/j.ejmech.2021.113540 NCI-H460 1
34118720 10.1016/j.ejmech.2021.113540 HCT-116 1
34118720 10.1016/j.ejmech.2021.113540 CAPAN-1 1
34118720 10.1016/j.ejmech.2021.113540 LN-229 1
34118720 10.1016/j.ejmech.2021.113540 Cytochrome P450 2D6 1
34118720 10.1016/j.ejmech.2021.113540 Cytochrome P450 2C19 1
34118720 10.1016/j.ejmech.2021.113540 Cytochrome P450 2C9 1
34118720 10.1016/j.ejmech.2021.113540 Cytochrome P450 1A2 1
34118720 10.1016/j.ejmech.2021.113540 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine