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Compound Detail

CHEMBL4567446

CLESACOSTAT
🧪 Phase II
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🧪 Phase II
COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567446
Name CLESACOSTAT
Phase Phase II
Structure Type MOL
InChI Key LXZMHBHEXAELHH-UHFFFAOYSA-N

Known Names

Clesacostat Pf-05221304 PF05221304
8
Targets
16
Activities
2
Assay Types
13
PK Parameters
20
Publications
3
Known Names
3
Indications
1
Mechanisms

Molecular Properties

502.6
MW (Da)
4.28
ALogP
7
HBA
1
HBD
114.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat
USAN Year 2020

Extended Properties

Molecular Formula C28H30N4O5
MW 502.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.95

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Acetyl-CoA carboxylase inhibitor INHIBITOR Acetyl-CoA carboxylase ✓ ✓

Indications

Non-alcoholic Fatty Liver Disease Non-alcoholic Fatty Liver Disease Liver Diseases

Activity Summary

IC50 15 meas. best 8.12
EC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.27 8.27 5.4 1
Acetyl-CoA carboxylase 1
CHEMBL2397
 IC50 8.12 8.12 7.5 1
Unchecked
CHEMBL612545
 IC50 8.08 8.08 8.2 1
Acetyl-CoA carboxylase 2
CHEMBL4829
 IC50 8.06 7.69 8.7 4
Acetyl-CoA carboxylase 1
CHEMBL3351
 IC50 7.91 7.6 12.4 4
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 4.93 4.93 11700.0 1
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 4.41 4.41 39000.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.17 4.17 68000.0 1
Bile salt export pump
CHEMBL6020
 IC50 4.03 4.03 94000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14000.0 ng.hr.mL-1 Macaca fascicularis
AUC 965.0 ng.hr.mL-1 Rattus norvegicus
CL 0.0027 mL.min-1.kg-1 Homo sapiens
CL 0.024 mL.min-1.kg-1 Homo sapiens
CL 1.3 mL.min-1.kg-1 Macaca fascicularis
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.006 - Homo sapiens
Fu 0.066 - Mus musculus
Fu 0.15 - Macaca mulatta
Fu 0.00956 - Macaca mulatta
Fu 0.0392 - Mus musculus
T1/2 11.0 hr Macaca fascicularis
T1/2 8.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 5.4 nM 8.27 Inhibition of DNL in po dosed Sprague-Dawley rat assessed as reduction in DNL le... 32809824
Acetyl-CoA carboxylase 1 IC50 = 7.53 nM 8.12 Inhibition of rat ACC1 using acetyl-CoA as substrate incubated for 20 mins in pr... 32809824
Unchecked IC50 = 8.24 nM 8.08 Inhibition of rat ACC2 using acetyl-CoA as substrate incubated for 20 mins in pr... 32809824
Acetyl-CoA carboxylase 2 IC50 = 8.66 nM 8.06 Uncompetitive inhibition of human ACC2 incubated for 15 mins in presence of ATP ... 32809824
Acetyl-CoA carboxylase 1 IC50 = 12.4 nM 7.91 Uncompetitive inhibition of human ACC1 incubated for 15 mins in presence of ATP ... 32809824
Acetyl-CoA carboxylase 2 IC50 = 25.12 nM 7.6 Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... 32809824
Acetyl-CoA carboxylase 2 IC50 = 26.0 nM 7.58 Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... 32809824
Acetyl-CoA carboxylase 2 IC50 = 30.0 nM 7.52 Inhibition of ACC2 (unknown origin) 31930920
Acetyl-CoA carboxylase 1 IC50 = 31.0 nM 7.51 Inhibition of ACC1 (unknown origin) 31930920
Acetyl-CoA carboxylase 1 IC50 = 31.62 nM 7.5 Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... 32809824
Acetyl-CoA carboxylase 1 IC50 = 33.0 nM 7.48 Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... 32809824
Solute carrier organic anion transporter family member 1B1 IC50 = 11700.0 nM 4.93 Inhibition of human OATP1B1 expressed in HEK293 cells n presence of rosuvastatin 32809824
Multidrug resistance-associated protein 1 IC50 = 39000.0 nM 4.41 Inhibition of human ABCC1 expressed in MDCK2-LE cells in presence of pitavastati... 32809824
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 68000.0 nM 4.17 Inhibition of human ABCG2 expressed in MDCK2-LE cells in presence of digoxin 32809824
Bile salt export pump IC50 = 94000.0 nM 4.03 Inhibition of human BSEP expressed in baculovirus infected Hi5 insect cells in p... 32809824

Literature References

PubMed DOI Target Context # Activities
32809824 10.1021/acs.jmedchem.0c00640 ADMET 30
32809824 10.1021/acs.jmedchem.0c00640 Unchecked 11
32809824 10.1021/acs.jmedchem.0c00640 Rattus norvegicus 4
32809824 10.1021/acs.jmedchem.0c00640 Acetyl-CoA carboxylase 1 4
32809824 10.1021/acs.jmedchem.0c00640 No relevant target 4
32809824 10.1021/acs.jmedchem.0c00640 Acetyl-CoA carboxylase 2 3
32809824 10.1021/acs.jmedchem.0c00640 Cytochrome P450 3A4 2
32809824 10.1021/acs.jmedchem.0c00640 Cytochrome P450 1A2 2
32809824 10.1021/acs.jmedchem.0c00640 TK6 2
32809824 10.1021/acs.jmedchem.0c00640 CHO 2
32809824 10.1021/acs.jmedchem.0c00640 Solute carrier organic anion transporter family member 1B3 2
32809824 10.1021/acs.jmedchem.0c00640 Solute carrier organic anion transporter family member 1B1 2
32809824 10.1021/acs.jmedchem.0c00640 Solute carrier family 22 member 6 1
32809824 10.1021/acs.jmedchem.0c00640 UDP-glucuronosyltransferase 2B7 1
32809824 10.1021/acs.jmedchem.0c00640 Multidrug resistance-associated protein 1 1
32809824 10.1021/acs.jmedchem.0c00640 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
32809824 10.1021/acs.jmedchem.0c00640 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31930920 10.1021/acs.jmedchem.9b01701 Acetyl-CoA carboxylase 1 1
32809824 10.1021/acs.jmedchem.0c00640 Solute carrier family 22 member 2 1
32809824 10.1021/acs.jmedchem.0c00640 Bile salt export pump 1

Data from ChEMBL 36 via Core Engine