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Compound Detail

CHEMBL1200976

IDARUBICIN HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200976
Name IDARUBICIN HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key JVHPTYWUBOQMBP-RVFAQHLVSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1117
Active Moiety CHEMBL1117

Known Names

Idamycin Idamycin pfs Idarubicin hcl Idarubicin hydrochloride Idarubicin hydrochloride pfs IMI 30 IMI-30 NSC-256439 Zavedos
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
18
Publications
9
Known Names
3
Indications
2
Mechanisms

Molecular Properties

497.5
MW (Da)
1.02
ALogP
10
HBA
5
HBD
176.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1990
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral

Flags

Black Box Warning Natural Product
USAN Stem -rubicin
USAN Year 1987

Extended Properties

Molecular Formula C26H28ClNO9
MW 533.96
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 1.67

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA topoisomerase II alpha inhibitor INHIBITOR DNA topoisomerase 2-alpha ✓ ✓
DNA inhibitor INHIBITOR DNA ✓ ✓

Indications

Leukemia, Myeloid, Acute Carcinoma, Hepatocellular Leukemia, Myeloid

Drug Warnings

Black Box Warning
hematological toxicity
Country: United States
Black Box Warning
cardiotoxicity
Country: United States

Activity Summary

IC50 11 meas. best 7.96
EC50 8 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 6.6344 11.1 9
Unchecked
CHEMBL612545
 EC50 6.75 6.495 178.0 2
BJ
CHEMBL614358
 EC50 6.55 6.49 280.0 2
MUS81-ECE1
CHEMBL5465380
 IC50 6.21 6.21 610.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.97 5.97 1075.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.95 5.95 1129.0 1
Streptococcus
CHEMBL612313
 EC50 5.58 5.58 2605.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.52 5.52 3007.0 1
Jurkat
CHEMBL397
 IC50 5.47 5.47 3350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.1 nM 7.96 PubChem BioAssay. Increased HeLa cells with 2N DNA content-IC50. (Class of ass... -
Unchecked IC50 = 14.2 nM 7.85 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Unchecked IC50 = 20.8 nM 7.68 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 100.1 nM 7.0 PubChem BioAssay. nuclear beta catenin stimulation in WNT3A conditioned C2C12 ce... -
Unchecked EC50 = 178.0 nM 6.75 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 371.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 503.9 nM 6.3 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
Unchecked IC50 = 517.0 nM 6.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked IC50 = 538.09 nM 6.27 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Unchecked EC50 = 574.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
MUS81-ECE1 IC50 = 610.0 nM 6.21 Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3... 37352577
Unchecked IC50 = 659.3 nM 6.18 PubChem BioAssay. Increased chromatin condensation in HeLa cells-IC50. (Class ... -
Streptococcus sp. 'group A' EC50 = 1075.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1129.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 2605.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Heat shock factor protein 1 EC50 = 3007.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Jurkat IC50 = 3350.0 nM 5.47 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 65600.0 nM 4.18 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4513141 Escherichia coli 1
37352577 10.1016/j.bmc.2023.117383 MUS81-ECE1 1
- 10.6019/EOS300108 HepG2 1
- 10.6019/EOS300033 SARS-CoV-2 1
- 10.6019/CHEMBL4513141 HEK293 1
- 10.6019/CHEMBL4513141 Staphylococcus aureus 1
- 10.6019/CHEMBL4513141 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513141 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
20553011 10.1021/tx1000865 Hepatotoxicity 1
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine