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Compound Detail

CHEMBL1575

ESTRAMUSTINE
🧪 Phase III
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🧪 Phase III
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1575
Name ESTRAMUSTINE
Phase Phase III
Structure Type MOL
InChI Key FRPJXPJMRWBBIH-RBRWEJTLSA-N

Known Names

Estramustina Estramustine LEO-275 LEO275 NSC-89201 RO 22-2296/000 Ro-22-2296-000 RO-22-2296/000 RO-22-2296000 RO-222296000
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
10
Known Names
5
Indications

Molecular Properties

440.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem estr-; -mustine
USAN Year 1978

Extended Properties

Molecular Formula C23H31Cl2NO3
MW 440.41
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.15

Indications

Neoplasms Prostatic Neoplasms Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant Breast Neoplasms

ATC Classification

L01XX11
estramustine
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3400.0 nM 5.47 Compound was evaluated for toxicity against HeLa S3 cells 3735321

Literature References

PubMed DOI Target Context # Activities
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20014752 10.1021/tx900326k Hepatotoxicity 3
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
20185316 10.1016/j.bmc.2010.01.068 Trichomonas vaginalis 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Pneumocystis carinii 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei rhodesiense 1
20106561 10.1016/j.ejmech.2009.12.043 No relevant target 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
10650071 10.1021/np990226j NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine