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Compound Detail

CHEMBL22696

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C(=N/NC1=NCCN1)\c1ccc(/C=N/NC2=NCCN2)c2cc3ccccc3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22696
Phase Preclinical
Structure Type MOL
InChI Key XZLMLTHILNUAPT-OCHFTUDZSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.76
ALogP
8
HBA
4
HBD
97.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N8
MW 398.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.14 6.14 720.0 1
WiDr
CHEMBL614647
 IC50 5.8 5.8 1600.0 1
L1210
CHEMBL386
 IC50 5.58 5.235 2600.0 2
A2780
CHEMBL614004
 IC50 5.32 5.32 4800.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5000.0 1
RPMI-8226
CHEMBL614882
 IC50 5.25 5.21 5600.0 2
HL-60
CHEMBL383
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 720.0 nM 6.14 Compound was tested for potency against human colon carcinoma SW 480 cells in a ... 9371238
WiDr IC50 = 1600.0 nM 5.8 Compound was tested for potency against human colon carcinoma WiDr cells in a su... 9371238
L1210 IC50 = 2600.0 nM 5.58 Compound was tested for potency against multidrug-resistant murine leukemia L121... 9371238
A2780 IC50 = 4800.0 nM 5.32 Cell cytotoxicity was determined against human ovarian cancer (A2780) cell line 9871638
A549 IC50 = 5000.0 nM 5.3 Compound was tested for potency against human lung A549 cells using sulforhodami... 9371238
RPMI-8226 IC50 = 5600.0 nM 5.25 Compound was tested for potency against human myeloma 8226 cells using MTT assay... 9371238
RPMI-8226 IC50 = 6700.0 nM 5.17 Compound was tested for potency against human myeloma 8226 cells (40 fold resist... 9371238
HL-60 IC50 = 11200.0 nM 4.95 Cell cytotoxicity was determined against human promyelocytic leukemia (HL60) cel... 9871638
L1210 IC50 = 13000.0 nM 4.89 Compound was tested for potency against multi drug resistant murine leukemia L12... 9371238

Literature References

PubMed DOI Target Context # Activities
9871638 10.1016/s0960-894x(97)10207-4 DNA topoisomerase II 3
9371238 10.1021/jm970308+ RPMI-8226 2
9371238 10.1021/jm970308+ L1210 2
9871638 10.1016/s0960-894x(97)10207-4 A2780 1
9871638 10.1016/s0960-894x(97)10207-4 HL-60 1
9371238 10.1021/jm970308+ SW480 1
9371238 10.1021/jm970308+ WiDr 1
9371238 10.1021/jm970308+ A549 1

Data from ChEMBL 36 via Core Engine