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Compound Detail

CHEMBL2036730

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O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036730
Phase Preclinical
Structure Type MOL
InChI Key NGEBYTLALFOQKI-HDJSIYSDSA-N

Known Names

AZD-3988
5
Targets
10
Activities
1
Assay Types
17
PK Parameters
20
Publications
1
Known Names

Molecular Properties

456.4
MW (Da)
5.09
ALogP
6
HBA
3
HBD
117.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C23H22F2N4O4
MW 456.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 10.3 9.91 0.1 2
Diacylglycerol O-acyltransferase 1
CHEMBL6009
 IC50 9.3 8.42 0.5 5
Diacylglycerol O-acyltransferase 1
CHEMBL6129
 IC50 9.3 9.3 0.5 1
Diacylglycerol O-acyltransferase 1
CHEMBL1075284
 IC50 8.96 8.96 1.1 1
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 7.1 7.1 80.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.6 mL.min-1.kg-1 Mus musculus
CL 1.1 mL.min-1.kg-1 Rattus norvegicus
CL 2.5 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1900.0 nM Mus musculus
Cmax 20000.0 nM Rattus norvegicus
Cmax 1500.0 nM Canis lupus familiaris
F 100.0 % Mus musculus
F 100.0 % Rattus norvegicus
F 32.0 % Canis lupus familiaris
Fu 0.003 - Homo sapiens
Fu 0.0008 - Rattus norvegicus
T1/2 4.9 hr Mus musculus
T1/2 4.7 hr Mus musculus
T1/2 3.4 hr Rattus norvegicus
T1/2 5.8 hr Rattus norvegicus
T1/2 1.8 hr Canis lupus familiaris
T1/2 5.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 0.05 nM 10.3 Antiobesity activity in po dosed fasted rat assessed as reduction in plasma tria... 22608962
Rattus norvegicus IC50 = 0.3 nM 9.52 Antiobesity activity in po dosed fasted rat assessed as reduction in TAG to DAG ... 22608962
Diacylglycerol O-acyltransferase 1 IC50 = 0.5 nM 9.3 Inhibition of rat DGAT1 22608962
Diacylglycerol O-acyltransferase 1 IC50 = 0.5 nM 9.3 Inhibition of DGAT1-mediated triacylglycerol synthesis in human HuTu80 cells 22608962
Diacylglycerol O-acyltransferase 1 IC50 = 0.6 nM 9.22 Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect s... 22608962
Diacylglycerol O-acyltransferase 1 IC50 = 1.1 nM 8.96 Inhibition of mouse DGAT1 22608962
Diacylglycerol O-acyltransferase 1 IC50 = 2.0 nM 8.7 Inhibition of human DGAT1 -
Diacylglycerol O-acyltransferase 1 IC50 = 36.0 nM 7.44 Inhibition of human DGAT1 24618302
Diacylglycerol O-acyltransferase 1 IC50 = 36.0 nM 7.44 Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... 24900877
Sterol O-acyltransferase 1 IC50 = 80.0 nM 7.1 Inhibition of human ACAT1 -

Literature References

PubMed DOI Target Context # Activities
22608962 10.1016/j.bmcl.2012.04.117 Rattus norvegicus 15
22608962 10.1016/j.bmcl.2012.04.117 Mus musculus 9
- 10.6019/CHEMBL5303304 HEK-293T 6
22608962 10.1016/j.bmcl.2012.04.117 Canis familiaris 6
22608962 10.1016/j.bmcl.2012.04.117 Diacylglycerol O-acyltransferase 1 4
- 10.6019/CHEMBL5303304 U2OS 4
- 10.6019/CHEMBL5303304 Fibroblast 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1039/C2MD20187A No relevant target 2
22608962 10.1016/j.bmcl.2012.04.117 MDCK 2
22608962 10.1016/j.bmcl.2012.04.117 Plasma 2
22608962 10.1016/j.bmcl.2012.04.117 No relevant target 2
22608962 10.1016/j.bmcl.2012.04.117 Cytochrome P450 2C9 1
22608962 10.1016/j.bmcl.2012.04.117 Cytochrome P450 2C19 1
22608962 10.1016/j.bmcl.2012.04.117 Cytochrome P450 2D6 1
22608962 10.1016/j.bmcl.2012.04.117 Cytochrome P450 3A4 1
22608962 10.1016/j.bmcl.2012.04.117 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.1039/C2MD20187A Diacylglycerol O-acyltransferase 1 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine