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Compound Detail

CHEMBL3987171

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Cc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3987171
Phase Preclinical
Structure Type MOL
InChI Key AMPMCXKXHOAJKA-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
3.30
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.71
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 C16H15N3
MW 249.32
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.76

Activity Summary

IC50 7 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.18 4.18 66400.0 1
KB
CHEMBL398
 IC50 4.1 4.1 79500.0 1
HT-1080
CHEMBL614580
 IC50 4.07 4.07 84400.0 1
P388
CHEMBL389
 IC50 4.03 4.03 94100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 66400.0 nM 4.18 Antitumor activity against mouse B16F10 cells incubated for 72 hrs by MTT assay 29198863
KB IC50 = 79500.0 nM 4.1 Antitumor activity against human KB cells incubated for 72 hrs by MTT assay 29198863
HT-1080 IC50 = 84400.0 nM 4.07 Antitumor activity against human HT1080 cells incubated for 72 hrs by MTT assay 29198863
P388 IC50 = 94100.0 nM 4.03 Antitumor activity against mouse P388 cells incubated for 72 hrs by MTT assay 29198863

Literature References

PubMed DOI Target Context # Activities
27404558 10.1016/j.ejmech.2016.06.057 NON-PROTEIN TARGET 1
29198863 10.1016/j.bmcl.2017.11.038 B16-F10 1
29198863 10.1016/j.bmcl.2017.11.038 P388 1
29198863 10.1016/j.bmcl.2017.11.038 HL-60 1
29198863 10.1016/j.bmcl.2017.11.038 KB 1
29198863 10.1016/j.bmcl.2017.11.038 HT-1080 1
29198863 10.1016/j.bmcl.2017.11.038 MCF7 1
29198863 10.1016/j.bmcl.2017.11.038 DLD-1 1
29198863 10.1016/j.bmcl.2017.11.038 NUGC-3 1
29198863 10.1016/j.bmcl.2017.11.038 Unchecked 1

Data from ChEMBL 36 via Core Engine