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Compound Detail

CHEMBL119628

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O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119628
Phase Preclinical
Structure Type MOL
InChI Key NPZOIISFQXTCQN-KDOFPFPSSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
3.53
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24Cl2O6
MW 407.29
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.36

Activity Summary

Ki 11 meas. best 6.16
IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL2745
 Ki 6.16 6.064 700.0 5
ATP-citrate synthase
CHEMBL3720
 Ki 6.11 6.0283 770.0 6
ATP-citrate synthase
CHEMBL3720
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase Ki = 700.0 nM 6.16 Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme 9733484
ATP-citrate synthase Ki = 700.0 nM 6.16 Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme 9733484
ATP-citrate synthase Ki = 770.0 nM 6.11 Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme 9733484
ATP-citrate synthase Ki = 880.0 nM 6.06 Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme 9733484
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme 9733484
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibitory activity was tested against human recombinant ATP-Citrate Lyase (ACL)... 9733484
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibition of human ATP citrate lyase 17521912
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibition of human recombinant ACLY 21726077
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibition of rat liver ACLY 21726077
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibition of human ACLY 30195238
ATP-citrate synthase Ki = 1000.0 nM 6.0 Inhibition of rat ACLY 30195238
ATP-citrate synthase IC50 = 2100.0 nM 5.68 Inhibition of human recombinant ATP-citrate lyase 17383874

Literature References

PubMed DOI Target Context # Activities
9733484 10.1021/jm980091z ATP-citrate synthase 6
9733484 10.1021/jm980091z HepG2 3
21726077 10.1021/jm2005805 ATP-citrate synthase 2
30195238 10.1016/j.ejmech.2018.09.001 Canis familiaris 2
30195238 10.1016/j.ejmech.2018.09.001 Rattus norvegicus 2
30195238 10.1016/j.ejmech.2018.09.001 ATP-citrate synthase 2
17383874 10.1016/j.bmcl.2007.03.017 ATP-citrate synthase 1
17521912 10.1016/j.bmc.2007.04.031 ATP-citrate synthase 1
28129980 10.1016/j.bmcl.2017.01.001 ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine