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Compound Detail

CHEMBL5400566

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COc1cc(C(=O)c2ccn(-c3ncnc4[nH]ccc34)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400566
Phase Preclinical
Structure Type MOL
InChI Key AGYVNGBUDOPBGI-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.01
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O4
MW 378.39
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

IC50 11 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AHH-1
CHEMBL5465448
 IC50 7.79 7.79 16.3 1
Farage
CHEMBL4483236
 IC50 7.75 7.75 17.6 1
U2932
CHEMBL4296507
 IC50 7.68 7.68 21.0 1
TMD8
CHEMBL4296503
 IC50 7.67 7.67 21.6 1
Z-138
CHEMBL4483276
 IC50 7.63 7.63 23.6 1
HeLa
CHEMBL399
 IC50 7.45 7.45 35.8 1
KARPAS-422
CHEMBL2366368
 IC50 7.44 7.44 36.3 1
MCF7
CHEMBL387
 IC50 7.42 7.42 38.0 1
Maver1
CHEMBL4483260
 IC50 7.2 7.2 63.1 1
TERT-RPE1
CHEMBL615013
 IC50 7.0 7.0 100.8 1
Tubulin
CHEMBL2095182
 IC50 6.55 6.55 280.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.g-1 Homo sapiens
CL 96.0 mL.min-1.g-1 Mus musculus
CL 0.0025 mL.min-1.kg-1 Mus musculus
CL 0.0018 mL.min-1.kg-1 Homo sapiens
T1/2 0.8417 hr Homo sapiens
T1/2 0.245 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AHH-1 IC50 = 16.3 nM 7.79 Antiproliferative activity against human AHH-1 cells assessed as inhibition of c... 36502578
Farage IC50 = 17.6 nM 7.75 Antiproliferative activity against human Farage cells assessed as inhibition of ... 36502578
U2932 IC50 = 21.0 nM 7.68 Antiproliferative activity against human U2932 cells assessed as inhibition of c... 36502578
TMD8 IC50 = 21.6 nM 7.67 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 36502578
Z-138 IC50 = 23.6 nM 7.63 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 36502578
HeLa IC50 = 35.8 nM 7.45 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36502578
KARPAS-422 IC50 = 36.3 nM 7.44 Antiproliferative activity against human KARPAS-422 cells assessed as inhibition... 36502578
MCF7 IC50 = 38.0 nM 7.42 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36502578
Maver1 IC50 = 63.1 nM 7.2 Antiproliferative activity against human MAVER-1 cells assessed as inhibition of... 36502578
TERT-RPE1 IC50 = 100.8 nM 7.0 Antiproliferative activity against human TERT-RPE1 cells assessed as inhibition ... 36502578
Tubulin IC50 = 280.0 nM 6.55 Inhibition of tubulin polymerization (unknown origin) incubated for 20 mins in p... 36502578

Literature References

PubMed DOI Target Context # Activities
36502578 10.1016/j.ejmech.2022.114997 ADMET 32
36502578 10.1016/j.ejmech.2022.114997 AHH-1 12
36502578 10.1016/j.ejmech.2022.114997 TERT-RPE1 12
36502578 10.1016/j.ejmech.2022.114997 HeLa 11
36502578 10.1016/j.ejmech.2022.114997 TMD8 6
36502578 10.1016/j.ejmech.2022.114997 Tubulin 2
36502578 10.1016/j.ejmech.2022.114997 MCF7 1
36502578 10.1016/j.ejmech.2022.114997 Unchecked 1
36502578 10.1016/j.ejmech.2022.114997 Farage 1
36502578 10.1016/j.ejmech.2022.114997 KARPAS-422 1
36502578 10.1016/j.ejmech.2022.114997 U2932 1
36502578 10.1016/j.ejmech.2022.114997 Z-138 1
36502578 10.1016/j.ejmech.2022.114997 Maver1 1

Data from ChEMBL 36 via Core Engine