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Compound Detail

CHEMBL122057

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Nc1ccc2c(O)c3ccc(N)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122057
Phase Preclinical
Structure Type MOL
InChI Key KKKYRANCRKCGDB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
2.26
ALogP
4
HBA
3
HBD
85.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3O
MW 225.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.46 4.46 35000.0 1
A2780
CHEMBL614004
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 35000.0 nM 4.46 Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug c... 9371240
A2780 IC50 = 37000.0 nM 4.43 Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug c... 9371240

Literature References

PubMed DOI Target Context # Activities
9371240 10.1021/jm970114u Calf thymus DNA 3
9371240 10.1021/jm970114u Nucleic Acid 2
9371240 10.1021/jm970114u L1210 1
9371240 10.1021/jm970114u A2780 1
9371240 10.1021/jm970114u CH1 1
9371240 10.1021/jm970114u SK-OV-3 1

Data from ChEMBL 36 via Core Engine