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Compound Detail

CHEMBL1950397

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O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950397
Phase Preclinical
Structure Type MOL
InChI Key SXCZVZBSIYFIES-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
8
PK Parameters
19
Publications
0
Known Names

Molecular Properties

473.3
MW (Da)
4.19
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18BrFN4O3
MW 473.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase 5
CHEMBL1275210
 IC50 8.4 8.4 4.0 1
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 8.15 6.685 7.0 2
Acyl-CoA desaturase 1
CHEMBL5353
 IC50 8.05 8.05 9.0 1
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 7.82 7.29 15.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 141.99 ng.hr.mL-1 Mus musculus
AUC 8424.74 ng.hr.mL-1 Rattus norvegicus
CL 81.0 mL.min-1.kg-1 Mus musculus
CL 8.6 mL.min-1.kg-1 Rattus norvegicus
F 8.0 % Mus musculus
F 43.0 % Rattus norvegicus
T1/2 0.4 hr Mus musculus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stearoyl-CoA desaturase 5 IC50 = 4.0 nM 8.4 Inhibition of human SCD5 22047692
Stearoyl-CoA desaturase IC50 = 7.0 nM 8.15 Inhibition of human SCD1 22047692
Acyl-CoA desaturase 1 IC50 = 9.0 nM 8.05 Inhibition of mouse SCD1 22047692
Acyl-CoA desaturase 1 IC50 = 15.0 nM 7.82 Inhibition of rat SCD1 22047692
Acyl-CoA desaturase 1 IC50 = 175.0 nM 6.76 Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [... 22047692
Stearoyl-CoA desaturase IC50 = 6030.0 nM 5.22 Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion o... 22047692

Literature References

PubMed DOI Target Context # Activities
22047692 10.1016/j.bmcl.2011.10.040 Mus musculus 12
22047692 10.1016/j.bmcl.2011.10.040 Plasma 6
22047692 10.1016/j.bmcl.2011.10.040 Liver 6
22047692 10.1016/j.bmcl.2011.10.040 ADMET 6
22047692 10.1016/j.bmcl.2011.10.040 Rattus norvegicus 5
22047692 10.1016/j.bmcl.2011.10.040 Nucleic Acid 4
22047692 10.1016/j.bmcl.2011.10.040 Acyl-CoA desaturase 1 3
22047692 10.1016/j.bmcl.2011.10.040 Kidney 3
22047692 10.1016/j.bmcl.2011.10.040 Skin 3
22047692 10.1016/j.bmcl.2011.10.040 Heart 3
22047692 10.1016/j.bmcl.2011.10.040 Cerebellum 3
22047692 10.1016/j.bmcl.2011.10.040 Blood 2
22047692 10.1016/j.bmcl.2011.10.040 ATP-binding cassette sub-family C member 2 2
22047692 10.1016/j.bmcl.2011.10.040 Solute carrier organic anion transporter family member 1B2 2
22047692 10.1016/j.bmcl.2011.10.040 Solute carrier organic anion transporter family member 1B3 2
22047692 10.1016/j.bmcl.2011.10.040 Solute carrier organic anion transporter family member 1B1 2
22047692 10.1016/j.bmcl.2011.10.040 Stearoyl-CoA desaturase 2
22047692 10.1016/j.bmcl.2011.10.040 Stearoyl-CoA desaturase 5 1
22047692 10.1016/j.bmcl.2011.10.040 Unchecked 1

Data from ChEMBL 36 via Core Engine