Novel Estradiol-Indole Hybrids: 18 Compounds with SERT and ERβ Activity

18 novel estradiol-indole hybrid compounds were synthesized and evaluated as potential dual-target antidepressants. The dataset includes in vitro activity data, such as SERT inhibition (IC50) and ERβ agonism (EC50), and in vivo behavioral results from mouse models of depression. It was authored by Chunyu Wu and last updated on 2026-05-19.

Use Cases

• Structure-activity relationship (SAR) modeling based on the 18 synthesized estradiol-indole hybrids.
• Predicting pharmacokinetic properties like oral absorption and brain penetration based on the described compound features.
• Analyzing correlations between in vitro SERT/ERβ activity and in vivo antidepressant efficacy in mouse models.
• Virtual screening for novel dual-target compounds based on the pharmacophore suggested by the lead compound I11.

Strengths

• Includes specific potency metrics for the lead compound I11, such as SERT IC50 of 16.92 ± 1.71 nM and ERβ EC50 of 3.66 ± 0.55 nM.
• Contains in vivo validation data from two established mouse models of depression (CUMS and CSDS).
• Data is associated with molecular structure files in PDB format, likely for the synthesized compounds.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small, at 688.3 KB, indicating a limited scope focused on a specific chemical series.

Provenance

Source

figshare

Collection Method

Experimental synthesis and pharmacological testing described in the associated research.

Freshness

Last updated 2026-05-19 17:38:59; freshness should be verified.