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Compound Detail

CHEMBL4569885

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COc1cc(Nc2ncnc3cc(-c4ccc(C)cc4)sc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569885
Phase Preclinical
Structure Type MOL
InChI Key IXKCNJIWRNIRNO-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.44
ALogP
7
HBA
1
HBD
65.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O3S
MW 407.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 9.0 9.0 1.0 1
HeLa
CHEMBL399
 IC50 9.0 9.0 1.0 1
RS4-11
CHEMBL2366159
 IC50 8.7 8.7 2.0 1
A549
CHEMBL392
 IC50 7.72 7.72 19.0 1
HT-29
CHEMBL384
 IC50 7.7 7.7 20.0 1
B16
CHEMBL381
 IC50 7.63 7.63 23.4 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.52 7.52 30.0 1
Tubulin
CHEMBL2094134
 IC50 6.15 6.15 710.0 1
Tubulin
CHEMBL2095182
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1.0 nM 9.0 Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay 30633509
HeLa IC50 = 1.0 nM 9.0 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30633509
RS4-11 IC50 = 2.0 nM 8.7 Antiproliferative activity against human RS4:11 cells after 72 hrs by MTT assay 30633509
A549 IC50 = 19.0 nM 7.72 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30633509
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30633509
B16 IC50 = 23.4 nM 7.63 Antiproliferative activity against mouse B16 cells after 72 hrs by MTT assay 30633509
Epidermal growth factor receptor IC50 = 30.0 nM 7.52 Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase a... 30633509
Tubulin IC50 = 710.0 nM 6.15 Inhibition of bovine brain tubulin polymerization after 20 mins 30633509
Tubulin IC50 = 710.0 nM 6.15 Inhibition of tubulin polymerization (unknown origin) 35311289

Literature References

PubMed DOI Target Context # Activities
30633509 10.1021/acs.jmedchem.8b01391 HeLa 12
30633509 10.1021/acs.jmedchem.8b01391 HUVEC 7
30633509 10.1021/acs.jmedchem.8b01391 Jurkat 3
30633509 10.1021/acs.jmedchem.8b01391 B16 3
30633509 10.1021/acs.jmedchem.8b01391 Epidermal growth factor receptor 3
30633509 10.1021/acs.jmedchem.8b01391 Tubulin 2
30633509 10.1021/acs.jmedchem.8b01391 ADMET 1
30633509 10.1021/acs.jmedchem.8b01391 Vascular endothelial growth factor receptor 2 1
30633509 10.1021/acs.jmedchem.8b01391 RS4-11 1
30633509 10.1021/acs.jmedchem.8b01391 HT-29 1
30633509 10.1021/acs.jmedchem.8b01391 A549 1
35311289 10.1021/acs.jmedchem.1c01714 Epidermal growth factor receptor 1
35311289 10.1021/acs.jmedchem.1c01714 Tubulin 1

Data from ChEMBL 36 via Core Engine