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Compound Detail

CHEMBL313302

TRIAZIQUONE
🧪 Phase II
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🧪 Phase II
O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313302
Name TRIAZIQUONE
Phase Phase II
Structure Type MOL
InChI Key PXSOHRWMIRDKMP-UHFFFAOYSA-N

Known Names

BAYER 3231 BAYER-3231 NSC-29215 RIKER 601 RIKER-601 Triazicuona Triaziquone Tris(1-aziridinyl)-p-benzoquinone
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
8
Known Names
1
Indications

Molecular Properties

231.2
MW (Da)
-0.82
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C12H13N3O2
MW 231.25
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.11

Indications

Neoplasms

ATC Classification

L01AC02
triaziquone
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2.9 nM 8.54 In vitro cytotoxicity tested against human chronic leukemia K562 cells 9022802

Literature References

PubMed DOI Target Context # Activities
458799 10.1021/jm00191a006 L1210 7
2202830 10.1021/jm00171a037 Mus musculus 4
8576915 10.1021/jm9405147 ADMET 4
8576915 10.1021/jm9405147 L1210 2
8576915 10.1021/jm9405147 NON-PROTEIN TARGET 2
8576915 10.1021/jm9405147 No relevant target 2
- 10.1007/s00044-006-0010-4 L1210 2
9022802 10.1021/jm960492j K562 1
9022802 10.1021/jm960492j Unchecked 1
8576915 10.1021/jm9405147 B16 1
8576915 10.1021/jm9405147 Fungi 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
- 10.1007/s00044-006-0010-4 Rattus norvegicus 1
- 10.1007/s00044-006-0010-4 B16 1

Data from ChEMBL 36 via Core Engine