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Compound Detail

CHEMBL4448356

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O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448356
Phase Preclinical
Structure Type MOL
InChI Key MKJHGFFSEPSZQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
1.99
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClN3O3S
MW 349.80
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.78

Activity Summary

Ki 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-bisphosphate aldolase class 2
CHEMBL4523320
 Ki 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-bisphosphate aldolase class 2 Ki = 630.0 nM 6.2 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherich... 30711311

Literature References

PubMed DOI Target Context # Activities
30711311 10.1016/j.bmc.2019.01.023 Synechocystis sp. PCC 6803 1
30711311 10.1016/j.bmc.2019.01.023 Fructose-bisphosphate aldolase class 2 1

Data from ChEMBL 36 via Core Engine