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Compound Detail

CHEMBL4858137

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COc1cc(-c2n[nH]c3ccc(-c4ccc(C(=N)NO)cc4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858137
Phase Preclinical
Structure Type MOL
InChI Key XFTZGYLCBZKCTF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
4.23
ALogP
6
HBA
4
HBD
112.5
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O4
MW 418.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.79 5.79 1605.0 1
A549
CHEMBL392
 IC50 5.53 5.53 2981.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3157.0 1
HeLa
CHEMBL399
 IC50 5.42 5.42 3788.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 1605.0 nM 5.79 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
A549 IC50 = 2981.0 nM 5.53 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33788562
MCF7 IC50 = 3157.0 nM 5.5 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33788562
HeLa IC50 = 3788.0 nM 5.42 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 1
33788562 10.1021/acs.jmedchem.0c01837 A549 1
33788562 10.1021/acs.jmedchem.0c01837 HeLa 1
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 1

Data from ChEMBL 36 via Core Engine