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Compound Detail

CHEMBL5556287

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COc1cc(N(Cc2ccc(Br)cc2)C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556287
Phase Preclinical
Structure Type MOL
InChI Key GRKDYIZVMPMLFX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

640.6
MW (Da)
6.20
ALogP
10
HBA
0
HBD
91.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26BrN5O4S2
MW 640.59
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.94

Activity Summary

IC50 2 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.22 4.22 60120.0 1
MGC-803
CHEMBL3706566
 IC50 4.13 4.13 74340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 60120.0 nM 4.22 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38181651
MGC-803 IC50 = 74340.0 nM 4.13 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651

Literature References

PubMed DOI Target Context # Activities
38181651 10.1016/j.ejmech.2023.116118 MGC-803 1
38181651 10.1016/j.ejmech.2023.116118 KYSE-30 1
38181651 10.1016/j.ejmech.2023.116118 HCT-116 1

Data from ChEMBL 36 via Core Engine