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Compound Detail

CHEMBL5418218

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CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)nc2)cc2c1cnn2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418218
Phase Preclinical
Structure Type MOL
InChI Key CACABZAHZLAVEB-FAIXQHPJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

910.5
MW (Da)
8.41
ALogP
12
HBA
2
HBD
159.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H52ClN11O3S
MW 910.55
Aromatic Rings 7
Heavy Atoms 65
NP-Likeness -1.44

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