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Compound Detail

CHEMBL5412012

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CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)nc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412012
Phase Preclinical
Structure Type MOL
InChI Key CVVVNOCZSAQRBS-QNGWXLTQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

868.5
MW (Da)
7.21
ALogP
12
HBA
2
HBD
159.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H46ClN11O3S
MW 868.47
Aromatic Rings 7
Heavy Atoms 62
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-549
CHEMBL614072
 IC50 5.46 5.46 3510.0 1
HCT-116
CHEMBL394
 IC50 5.17 5.17 6680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-549 IC50 = 3510.0 nM 5.46 Antiproliferative activity against human BT-549 cells incubated for 72 hrs by MT... 37379621
HCT-116 IC50 = 6680.0 nM 5.17 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 37379621

Literature References

PubMed DOI Target Context # Activities
37379621 10.1016/j.bmc.2023.117386 Bromodomain-containing protein 4 2
37379621 10.1016/j.bmc.2023.117386 HCT-116 1
37379621 10.1016/j.bmc.2023.117386 MDA-MB-231 1
37379621 10.1016/j.bmc.2023.117386 BT-549 1
37379621 10.1016/j.bmc.2023.117386 A549 1

Data from ChEMBL 36 via Core Engine