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Compound Detail

CHEMBL2070207

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CCn1cc(-c2cc(C(=O)O)n[nH]2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070207
Phase Preclinical
Structure Type MOL
InChI Key HAMGTRPEYUYOQJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.75
ALogP
3
HBA
2
HBD
70.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3O2
MW 255.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.45

Activity Summary

Ki 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 7.38 7.38 42.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.11 5.11 7780.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.11 5.11 7790.0 2
Unchecked
CHEMBL612545
 Ki 5.05 5.05 8940.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 5.01 5.01 9690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 42.0 nM 7.38 Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to subs... 22901388
Carbonic anhydrase 1 Ki = 42.0 nM 7.38 Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated fo... 28947941
Carbonic anhydrase 9 Ki = 7790.0 nM 5.11 Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to subs... 22901388
Carbonic anhydrase 12 Ki = 7780.0 nM 5.11 Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to sub... 22901388
Carbonic anhydrase 9 Ki = 7790.0 nM 5.11 Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubat... 28947941
Carbonic anhydrase 12 Ki = 7780.0 nM 5.11 Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincuba... 28947941
Unchecked Ki = 8940.0 nM 5.05 Inhibition of Candida albicans beta carbonic anhydrase NCE103 using CO2 as subst... 22901388
Carbonic anhydrase 2 Ki = 9690.0 nM 5.01 Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as ... 22901388

Literature References

PubMed DOI Target Context # Activities
22901388 10.1016/j.bmcl.2012.07.094 Carbonic anhydrase 2 2
22901388 10.1016/j.bmcl.2012.07.094 Unchecked 2
22901388 10.1016/j.bmcl.2012.07.094 Carbonic anhydrase 1 1
22901388 10.1016/j.bmcl.2012.07.094 Carbonic anhydrase 9 1
22901388 10.1016/j.bmcl.2012.07.094 Carbonic anhydrase 12 1
28947941 10.1021/acsmedchemlett.7b00229 Carbonic anhydrase 2 1
28947941 10.1021/acsmedchemlett.7b00229 Carbonic anhydrase 1 1
28947941 10.1021/acsmedchemlett.7b00229 Carbonic anhydrase 9 1
28947941 10.1021/acsmedchemlett.7b00229 Carbonic anhydrase 12 1
28947941 10.1021/acsmedchemlett.7b00229 HEK293 1
28947941 10.1021/acsmedchemlett.7b00229 PC-3 1
28947941 10.1021/acsmedchemlett.7b00229 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine