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Compound Detail

CHEMBL4875150

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C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C/CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875150
Phase Preclinical
Structure Type MOL
InChI Key QKHXGJCZOWEZAO-CVLHGANWSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
4.91
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24BrNO5
MW 498.37
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.72

Activity Summary

IC50 8 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.66 6.66 220.0 1
HT-29
CHEMBL384
 IC50 6.18 6.18 660.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.99 5.99 1030.0 1
A549
CHEMBL392
 IC50 5.78 5.78 1670.0 1
U2OS
CHEMBL615023
 IC50 5.75 5.75 1790.0 1
NCM460
CHEMBL4483264
 IC50 5.7 5.7 2020.0 1
HepG2
CHEMBL395
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 220.0 nM 6.66 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 34847663
HT-29 IC50 = 660.0 nM 6.18 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 34847663
HCT-116 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34847663
MDA-MB-231 IC50 = 1030.0 nM 5.99 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34847663
A549 IC50 = 1670.0 nM 5.78 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34847663
U2OS IC50 = 1790.0 nM 5.75 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 34847663
NCM460 IC50 = 2020.0 nM 5.7 Cytotoxicity against human NCM460 cells assessed as reduction in cell viability ... 34847663
HepG2 IC50 = 3900.0 nM 5.41 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34847663

Literature References

PubMed DOI Target Context # Activities
34847663 10.1021/acs.jmedchem.1c01380 Pyruvate kinase PKM 18
34847663 10.1021/acs.jmedchem.1c01380 HT-29 17
34847663 10.1021/acs.jmedchem.1c01380 SW480 7
34847663 10.1021/acs.jmedchem.1c01380 ADMET 3
34847663 10.1021/acs.jmedchem.1c01380 Unchecked 3
34847663 10.1021/acs.jmedchem.1c01380 HCT-116 1
34847663 10.1021/acs.jmedchem.1c01380 A549 1
34847663 10.1021/acs.jmedchem.1c01380 U2OS 1
34847663 10.1021/acs.jmedchem.1c01380 HepG2 1
34847663 10.1021/acs.jmedchem.1c01380 MDA-MB-231 1
34847663 10.1021/acs.jmedchem.1c01380 NCM460 1

Data from ChEMBL 36 via Core Engine