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Compound Detail

CHEMBL4527555

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COc1cc(C(=O)c2cn(-c3ccccc3)cc2-c2ccc(N)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527555
Phase Preclinical
Structure Type MOL
InChI Key SUUOTJKMPCFJPL-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.98
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O4
MW 428.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.33

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.05 8.05 9.0 2
KU812 cell line
CHEMBL613997
 IC50 7.92 7.92 12.0 1
LAMA-84
CHEMBL2366090
 IC50 7.85 7.85 14.0 1
KBM5
CHEMBL4483250
 IC50 7.82 7.785 15.0 2
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 7.7 7.7 20.0 1
HepG2
CHEMBL395
 IC50 7.34 7.34 46.0 1
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9.0 nM 8.05 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 31727471
MCF7 IC50 = 9.0 nM 8.05 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 28523104
KU812 cell line IC50 = 12.0 nM 7.92 Antiproliferative activity against human KU812 cells expressing BCR/ABL assessed... 28523104
LAMA-84 IC50 = 14.0 nM 7.85 Antiproliferative activity against human LAMA-84 cells expressing BCR/ABL assess... 28523104
KBM5 IC50 = 15.0 nM 7.82 Cytotoxicity against imatinib mesylate sensitive human KBM5 cells expressing wil... 28523104
KBM5 IC50 = 18.0 nM 7.75 Cytotoxicity against imatinib mesylate resistant human KBM5 cells expressing BCR... 28523104
KYSE-150 cell line IC50 = 20.0 nM 7.7 Cytotoxicity against human KYSE-150 cells assessed as cell growth inhibition inc... 28523104
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 28523104
HepG2 IC50 = 46.0 nM 7.34 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 28523104
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization (unknown origin) incubated for 15 mins foll... 31727471
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins f... 28523104

Literature References

PubMed DOI Target Context # Activities
28523104 10.1021/acsmedchemlett.7b00022 KU812 cell line 13
28523104 10.1021/acsmedchemlett.7b00022 Unchecked 7
28523104 10.1021/acsmedchemlett.7b00022 KBM5 6
28523104 10.1021/acsmedchemlett.7b00022 LAMA-84 3
28523104 10.1021/acsmedchemlett.7b00022 Tubulin 2
31727471 10.1016/j.ejmech.2019.111828 Tubulin 1
31727471 10.1016/j.ejmech.2019.111828 MCF7 1
28523104 10.1021/acsmedchemlett.7b00022 Bcr/Abl fusion protein 1
28523104 10.1021/acsmedchemlett.7b00022 MCF7 1
28523104 10.1021/acsmedchemlett.7b00022 KYSE-150 cell line 1
28523104 10.1021/acsmedchemlett.7b00022 HCT-116 1
28523104 10.1021/acsmedchemlett.7b00022 HepG2 1

Data from ChEMBL 36 via Core Engine