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Compound Detail

CHEMBL4461387

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O=C(Cn1cnc2ccccc2c1=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461387
Phase Preclinical
Structure Type MOL
InChI Key SKLPDMSCNLRGGO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
0.91
ALogP
7
HBA
0
HBD
93.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O3
MW 420.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 EC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain EC50 = 890.0 nM 6.05 Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332... 31129449

Literature References

PubMed DOI Target Context # Activities
31129449 10.1016/j.ejmech.2019.05.033 L-lactate dehydrogenase A chain 2
31129449 10.1016/j.ejmech.2019.05.033 MIA PaCa-2 2
31129449 10.1016/j.ejmech.2019.05.033 A549 2
- 10.6019/CHEMBL4888484 Plasmodium falciparum 2
31129449 10.1016/j.ejmech.2019.05.033 MCF7 1

Data from ChEMBL 36 via Core Engine