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Compound Detail

CHEMBL1951641

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CC(=O)Nc1ccc2c(C)cc(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951641
Phase Preclinical
Structure Type MOL
InChI Key AOVJSWHKUGNIDY-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
2.06
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H11NO3
MW 217.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.96

Activity Summary

Ki 3 meas. best 6.41
IC50 2 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.41 6.41 390.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.04 6.04 910.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.32 4.32 47700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 390.0 nM 6.41 Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration ... 22377674
Carbonic anhydrase 12 Ki = 910.0 nM 6.04 Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration... 22377674
Carbonic anhydrase 1 Ki = 47700.0 nM 4.32 Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration ... 22377674
NON-PROTEIN TARGET IC50 = 77000.0 nM 4.11 Antiplatelet activity in human platelet rich plasma assessed as inhibition of ar... 22264757

Literature References

PubMed DOI Target Context # Activities
22264757 10.1016/j.bmc.2011.11.016 Rattus norvegicus 7
22264757 10.1016/j.bmc.2011.11.016 NON-PROTEIN TARGET 4
22264757 10.1016/j.bmc.2011.11.016 Unchecked 1
22264757 10.1016/j.bmc.2011.11.016 Platelet 1
22264757 10.1016/j.bmc.2011.11.016 PBMC 1
22377674 10.1016/j.bmc.2012.02.014 Carbonic anhydrase 1 1
22377674 10.1016/j.bmc.2012.02.014 Carbonic anhydrase 2 1
22377674 10.1016/j.bmc.2012.02.014 Carbonic anhydrase 9 1
22377674 10.1016/j.bmc.2012.02.014 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine