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Compound Detail

CHEMBL1688535

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COc1ccc2cc3c(N)n[nH]c3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688535
Phase Preclinical
Structure Type MOL
InChI Key QLIPUPSGLWIGAQ-UHFFFAOYSA-N
12
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
1.70
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.65
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 C11H10N4O
MW 214.23
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.86

Activity Summary

IC50 11 meas. best 5.64
EC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 6.185 480.0 2
HCT-116
CHEMBL394
 IC50 5.64 5.64 2300.0 1
HT-29
CHEMBL384
 IC50 5.41 5.41 3900.0 1
LN-229
CHEMBL4296459
 IC50 5.11 5.11 7800.0 1
HCT-15
CHEMBL612263
 IC50 5.02 5.02 9600.0 1
LoVo
CHEMBL614721
 IC50 4.99 4.99 10200.0 1
HEK293
CHEMBL614818
 IC50 4.34 4.34 45800.0 1
MDA-MB-231
CHEMBL400
 IC50 4.3 4.3 50600.0 1
DU-145
CHEMBL613508
 IC50 4.27 4.27 53400.0 1
A2780
CHEMBL614004
 IC50 4.25 4.25 56600.0 1
MCF7
CHEMBL387
 IC50 4.23 4.23 59200.0 1
PC-3
CHEMBL390
 IC50 4.06 4.06 87100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 480.0 nM 6.32 Inhibition of HIV1 Rev expressed in human HeLa cells co-expressing renilla lucif... 18625767
Unchecked EC50 = 900.0 nM 6.05 Inhibition of HIV1 Rev expressed in african green monkey 5BD.1 cells assessed as... 18625767
HCT-116 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human HCT116 cells by MTT assay 29853331
HT-29 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human HT-29 cells by MTT assay 29853331
LN-229 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human LN229 cells by MTT assay 29853331
HCT-15 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human HCT15 cells by MTT assay 29853331
LoVo IC50 = 10200.0 nM 4.99 Antiproliferative activity against human LoVo cells by MTT assay 29853331
HEK293 IC50 = 45800.0 nM 4.34 Antiproliferative activity against human HEK293 cells by MTT assay 29853331
MDA-MB-231 IC50 = 50600.0 nM 4.3 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 29853331
DU-145 IC50 = 53400.0 nM 4.27 Antiproliferative activity against human DU145 cells by MTT assay 29853331
A2780 IC50 = 56600.0 nM 4.25 Antiproliferative activity against human A2780 cells by MTT assay 29853331
MCF7 IC50 = 59200.0 nM 4.23 Antiproliferative activity against human MCF7 cells by MTT assay 29853331
PC-3 IC50 = 87100.0 nM 4.06 Antiproliferative activity against human PC3 cells by MTT assay 29853331

Literature References

PubMed DOI Target Context # Activities
29853331 10.1016/j.bmcl.2018.05.045 HCT-116 31
- 10.1007/s00044-007-9065-0 MCF7 8
- 10.1007/s00044-007-9065-0 MCF-12A 8
- 10.1007/s00044-007-9065-0 MDA-MB-231 7
- 10.1007/s00044-007-9065-0 MCF-10A 5
18625767 10.1128/aac.00274-08 Unchecked 3
29853331 10.1016/j.bmcl.2018.05.045 HEK293 2
29853331 10.1016/j.bmcl.2018.05.045 LoVo 2
29853331 10.1016/j.bmcl.2018.05.045 HCT-15 2
29853331 10.1016/j.bmcl.2018.05.045 DU-145 1
29853331 10.1016/j.bmcl.2018.05.045 HT-29 1
29853331 10.1016/j.bmcl.2018.05.045 A2780 1
29853331 10.1016/j.bmcl.2018.05.045 LN-229 1
29853331 10.1016/j.bmcl.2018.05.045 PC-3 1
29853331 10.1016/j.bmcl.2018.05.045 MCF7 1
29853331 10.1016/j.bmcl.2018.05.045 MDA-MB-231 1
18625767 10.1128/aac.00274-08 MT4 1
18625767 10.1128/aac.00274-08 ADMET 1

Data from ChEMBL 36 via Core Engine