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Compound Detail

CHEMBL1673089

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O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673089
Phase Preclinical
Structure Type MOL
InChI Key OJGUTTIOPDPSMA-ZDLGFXPLSA-N

Known Names

CHI-1038
8
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
1
Known Names

Molecular Properties

321.3
MW (Da)
3.40
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO4
MW 321.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

Ki 6 meas. best 5.71
IC50 3 meas. best 6.07
EC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.07 5.85 860.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 5.71 5.71 1930.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.56 5.56 2780.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.12 5.12 7640.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.08 5.08 8280.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.08 5.08 8350.0 1
Unchecked
CHEMBL612545
 Ki 5.05 5.05 8810.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 5.02 5.02 9630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 860.0 nM 6.07 Inhibition of Human immunodeficiency virus 1 integrase 18541726
Carbonic anhydrase 2 Ki = 1930.0 nM 5.71 Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to subs... 22901388
Human immunodeficiency virus type 1 integrase IC50 = 2330.0 nM 5.63 Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity 18541726
Carbonic anhydrase 1 Ki = 2780.0 nM 5.56 Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to subs... 22901388
Carbonic anhydrase 12 Ki = 7640.0 nM 5.12 Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to sub... 22901388
Human immunodeficiency virus 1 EC50 = 8350.0 nM 5.08 Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... 18541726
Carbonic anhydrase 9 Ki = 8280.0 nM 5.08 Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to subs... 22901388
Unchecked Ki = 8810.0 nM 5.05 Inhibition of Candida albicans beta carbonic anhydrase NCE103 using CO2 as subst... 22901388
Carbonic anhydrase 2 Ki = 9630.0 nM 5.02 Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as ... 22901388

Literature References

PubMed DOI Target Context # Activities
18541726 10.1128/aac.00210-08 Human immunodeficiency virus type 1 integrase 2
22901388 10.1016/j.bmcl.2012.07.094 Carbonic anhydrase 2 2
18541726 10.1128/aac.00210-08 Human immunodeficiency virus 1 1
18541726 10.1128/aac.00210-08 MT4 1
18541726 10.1128/aac.00210-08 Unchecked 1
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
22901388 10.1016/j.bmcl.2012.07.094 Unchecked 1
- 10.1007/s00044-010-9520-1 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine