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Compound Detail

CHEMBL331163

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CN(C)c1ccnc2c1-c1nccc3ccnc(c13)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331163
Phase Preclinical
Structure Type MOL
InChI Key BLYPRRAUYLWDOD-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.30
ALogP
5
HBA
0
HBD
59.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4O
MW 276.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.41

Activity Summary

IC50 12 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.05 6.05 900.0 1
A-427
CHEMBL614515
 IC50 6.05 6.05 900.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
T-24
CHEMBL614774
 IC50 6.0 6.0 1000.0 1
U373 MG
CHEMBL615024
 IC50 6.0 6.0 1000.0 1
HCT-15
CHEMBL612263
 IC50 5.7 5.7 2000.0 1
U-87 MG
CHEMBL614247
 IC50 5.7 5.7 2000.0 1
LoVo
CHEMBL614721
 IC50 5.7 5.7 2000.0 1
PC-3
CHEMBL390
 IC50 5.4 5.4 4000.0 1
T47D
CHEMBL614361
 IC50 5.4 5.4 4000.0 1
J82
CHEMBL614586
 IC50 5.4 5.4 4000.0 1
SW1088
CHEMBL614243
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 900.0 nM 6.05 In vitro antitumor effects against human MCF-7 cell lines. 12877592
A-427 IC50 = 900.0 nM 6.05 In vitro antitumor effects against human A-427 cell lines. 12877592
U373 MG IC50 = 1000.0 nM 6.0 In vitro antitumor effects against human U-373MG cell lines. 12877592
T-24 IC50 = 1000.0 nM 6.0 In vitro antitumor effects against human T24 cell lines. 12877592
A549 IC50 = 1000.0 nM 6.0 In vitro antitumor effects against human A-549 cell lines. 12877592
U-87 MG IC50 = 2000.0 nM 5.7 In vitro antitumor effects against human U87MG cell lines. 12877592
HCT-15 IC50 = 2000.0 nM 5.7 In vitro antitumor effects against human HCT-15 cell lines. 12877592
LoVo IC50 = 2000.0 nM 5.7 In vitro antitumor effects against human LoVo cell lines. 12877592
J82 IC50 = 4000.0 nM 5.4 In vitro antitumor effects against human J82 cell lines. 12877592
T47D IC50 = 4000.0 nM 5.4 In vitro antitumor effects against human T-47D cell lines. 12877592
PC-3 IC50 = 4000.0 nM 5.4 In vitro antitumor effects against human PC-3 cell lines. 12877592
SW1088 IC50 = 5000.0 nM 5.3 In vitro antitumor effects against human SW 1088 cell lines. 12877592

Literature References

PubMed DOI Target Context # Activities
12877592 10.1021/jm0308702 U-87 MG 1
12877592 10.1021/jm0308702 U373 MG 1
12877592 10.1021/jm0308702 SW1088 1
12877592 10.1021/jm0308702 T-24 1
12877592 10.1021/jm0308702 J82 1
12877592 10.1021/jm0308702 HCT-15 1
12877592 10.1021/jm0308702 LoVo 1
12877592 10.1021/jm0308702 MCF7 1
12877592 10.1021/jm0308702 T47D 1
12877592 10.1021/jm0308702 A549 1
12877592 10.1021/jm0308702 A-427 1
12877592 10.1021/jm0308702 PC-3 1
12877592 10.1021/jm0308702 Mus musculus 1

Data from ChEMBL 36 via Core Engine