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Compound Detail

CHEMBL4852240

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COc1cc(-c2cccc3[nH]c(-c4cccc5c4ccn5C)nc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852240
Phase Preclinical
Structure Type MOL
InChI Key YVHIIGJCOXHSPF-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
5.41
ALogP
5
HBA
1
HBD
61.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3
MW 413.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

IC50 11 meas. best 8.21
Kd 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 8.21 8.21 6.2 1
A2780/Taxol
CHEMBL4483224
 IC50 8.01 8.01 9.7 1
HepG2
CHEMBL395
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 7.75 7.75 18.0 2
B16-F10
CHEMBL612656
 IC50 7.54 7.54 29.0 2
HeLa
CHEMBL399
 IC50 7.17 7.17 68.0 2
A549
CHEMBL392
 IC50 7.07 7.07 85.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2520.0 1
Unchecked
CHEMBL612545
 Kd 4.9 4.9 12700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 6.2 nM 8.21 Antiproliferative activity against human A2780S cells assessed as reduction in c... 33788562
A2780/Taxol IC50 = 9.7 nM 8.01 Antiproliferative activity against human A2780T cells assessed as reduction in c... 33788562
HepG2 IC50 = 15.0 nM 7.82 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37145846
MCF7 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33788562
MCF7 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37145846
B16-F10 IC50 = 29.0 nM 7.54 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
B16-F10 IC50 = 29.0 nM 7.54 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 37145846
HeLa IC50 = 68.0 nM 7.17 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562
HeLa IC50 = 68.0 nM 7.17 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37145846
A549 IC50 = 85.0 nM 7.07 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33788562
Unchecked IC50 = 2520.0 nM 5.6 Inhibition of pig brain tubulin polymerization by spectrophotometric method 33788562
Unchecked Kd = 12700.0 nM 4.9 Binding affinity to immobilized pig brain tubulin assessed as equilibrium dissoc... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 24
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 8
33788562 10.1021/acs.jmedchem.0c01837 Unchecked 5
33788562 10.1021/acs.jmedchem.0c01837 ADMET 3
33788562 10.1021/acs.jmedchem.0c01837 A549 2
33788562 10.1021/acs.jmedchem.0c01837 HeLa 2
33788562 10.1021/acs.jmedchem.0c01837 A2780/Taxol 2
33788562 10.1021/acs.jmedchem.0c01837 A2780S 1
37145846 10.1021/acs.jmedchem.3c00011 MCF7 1
37145846 10.1021/acs.jmedchem.3c00011 B16-F10 1
37145846 10.1021/acs.jmedchem.3c00011 HeLa 1
37145846 10.1021/acs.jmedchem.3c00011 HepG2 1

Data from ChEMBL 36 via Core Engine