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Compound Detail

CHEMBL385902

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O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385902
Phase Preclinical
Structure Type MOL
InChI Key FNHAXMUPPCVGHM-LDADJPATSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
3.00
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.59
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 C17H13N3O
MW 275.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.7 4.7 20000.0 1
PC-3
CHEMBL390
 IC50 4.6 4.6 25000.0 1
Unchecked
CHEMBL612545
 IC50 4.2 4.2 63385.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 20000.0 nM 4.7 Cytotoxicity against human LnCaP cell line by MTT assay after 72 hrs 17125278
PC-3 IC50 = 25000.0 nM 4.6 Cytotoxicity against human PC3 cell line by MTT assay after 72 hrs 17125278
Unchecked IC50 = 63385.0 nM 4.2 Inhibition of porcine pancreas elastase activity preincubated for 10 mins along ... 35421709

Literature References

PubMed DOI Target Context # Activities
17125278 10.1021/jm060712l LNCaP 1
17125278 10.1021/jm060712l PC-3 1
35421709 10.1016/j.bmc.2022.116745 Unchecked 1

Data from ChEMBL 36 via Core Engine