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Compound Detail

CHEMBL1378094

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Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1378094
Phase Preclinical
Structure Type MOL
InChI Key SMGZHCSEIBBFEJ-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.72
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11FN2O2S
MW 290.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.87

Activity Summary

Ki 6 meas. best 7.09
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 Ki 7.09 6.83 82.0 5
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 6.7 6.7 200.0 2
Unchecked
CHEMBL612545
 Ki 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, dimeric NADP-preferring Ki = 82.0 nM 7.09 Competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Linew... 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring Ki = 110.0 nM 6.96 Non-competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by L... 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 200.0 nM 6.7 Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 m... 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 200.0 nM 6.7 Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... -
Unchecked Ki = 200.0 nM 6.7 Inhibition of ALDH3A1 Q122A mutant (unknown origin)-mediated benzaldehyde oxidat... 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring Ki = 200.0 nM 6.7 Inhibition of human wild-type ALDH3A1-mediated benzaldehyde oxidation 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring Ki = 200.0 nM 6.7 Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... -
Aldehyde dehydrogenase, dimeric NADP-preferring Ki = 200.0 nM 6.7 Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... -

Literature References

PubMed DOI Target Context # Activities
24387105 10.1021/jm401508p Aldehyde dehydrogenase, dimeric NADP-preferring 12
24387105 10.1021/jm401508p Unchecked 2
24387105 10.1021/jm401508p Aldehyde dehydrogenase X, mitochondrial 2
24387105 10.1021/jm401508p Retinaldehyde dehydrogenase 3 2
24387105 10.1021/jm401508p Retinal dehydrogenase 2 2
24387105 10.1021/jm401508p Aldehyde dehydrogenase, mitochondrial 2
24387105 10.1021/jm401508p Aldehyde dehydrogenase 1A1 2
24387105 10.1021/jm401508p ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24387105 10.1021/jm401508p A549 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine