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Compound Detail

CHEMBL4126209

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COc1cc2cc3c(N)n[nH]c3nc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126209
Phase Preclinical
Structure Type MOL
InChI Key PWFMGWOLIUNSRG-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
1.71
ALogP
5
HBA
2
HBD
86.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N4O2
MW 244.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.60

Activity Summary

IC50 11 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.89 4.89 12800.0 1
HT-29
CHEMBL384
 IC50 4.71 4.71 19400.0 1
A2780
CHEMBL614004
 IC50 4.71 4.71 19600.0 1
LN-229
CHEMBL4296459
 IC50 4.58 4.58 26000.0 1
LoVo
CHEMBL614721
 IC50 4.48 4.48 33400.0 1
HCT-116
CHEMBL394
 IC50 4.39 4.39 40800.0 1
PC-3
CHEMBL390
 IC50 4.19 4.19 65200.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 72100.0 1
DU-145
CHEMBL613508
 IC50 4.13 4.13 73400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.11 4.11 77900.0 1
HEK293
CHEMBL614818
 IC50 4.09 4.09 81100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human HCT15 cells by MTT assay 29853331
A2780 IC50 = 19600.0 nM 4.71 Antiproliferative activity against human A2780 cells by MTT assay 29853331
HT-29 IC50 = 19400.0 nM 4.71 Antiproliferative activity against human HT-29 cells by MTT assay 29853331
LN-229 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human LN229 cells by MTT assay 29853331
LoVo IC50 = 33400.0 nM 4.48 Antiproliferative activity against human LoVo cells by MTT assay 29853331
HCT-116 IC50 = 40800.0 nM 4.39 Antiproliferative activity against human HCT116 cells by MTT assay 29853331
PC-3 IC50 = 65200.0 nM 4.19 Antiproliferative activity against human PC3 cells by MTT assay 29853331
MCF7 IC50 = 72100.0 nM 4.14 Antiproliferative activity against human MCF7 cells by MTT assay 29853331
DU-145 IC50 = 73400.0 nM 4.13 Antiproliferative activity against human DU145 cells by MTT assay 29853331
MDA-MB-231 IC50 = 77900.0 nM 4.11 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 29853331
HEK293 IC50 = 81100.0 nM 4.09 Antiproliferative activity against human HEK293 cells by MTT assay 29853331

Literature References

PubMed DOI Target Context # Activities
29853331 10.1016/j.bmcl.2018.05.045 MDA-MB-231 1
29853331 10.1016/j.bmcl.2018.05.045 MCF7 1
29853331 10.1016/j.bmcl.2018.05.045 DU-145 1
29853331 10.1016/j.bmcl.2018.05.045 PC-3 1
29853331 10.1016/j.bmcl.2018.05.045 LN-229 1
29853331 10.1016/j.bmcl.2018.05.045 A2780 1
29853331 10.1016/j.bmcl.2018.05.045 HCT-116 1
29853331 10.1016/j.bmcl.2018.05.045 HCT-15 1
29853331 10.1016/j.bmcl.2018.05.045 HT-29 1
29853331 10.1016/j.bmcl.2018.05.045 LoVo 1
29853331 10.1016/j.bmcl.2018.05.045 HEK293 1

Data from ChEMBL 36 via Core Engine