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Compound Detail

CHEMBL1597

DIMERCAPROL
💊 Approved Drug
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💊 Approved Drug

Basic Information

ChEMBL ID CHEMBL1597
Name DIMERCAPROL
Phase Approved
Structure Type MOL
InChI Key WQABCVAJNWAXTE-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

1-propanol, 2,3-dimercapto 2,3,-dimercapto-1-propanol 2,3-dithiopropan-1-ol 2,3-dithiopropanol Anti-lewisite Antoxol B.a.l. Bal Dicaptol Dimercaprol Dimercaprolum Dimersol +4 more
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
16
Known Names
1
Mechanisms

Molecular Properties

124.2
MW (Da)
0.21
ALogP
3
HBA
3
HBD
20.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1946
Availability Prescription
Chirality Racemic

Routes of Administration

Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C3H8OS2
MW 124.23
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness 0.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Heavy metals chelating agent CHELATING AGENT Heavy metals ✓ ✓

ATC Classification

V03AB09
dimercaprol
Level 1: VARIOUS
Level 2: ALL OTHER THERAPEUTIC PRODUCTS

Activity Summary

IC50 8 meas. best 6.0
EC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.3938 1000.0 8
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.3 4.8 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Aeromonas hydrophila ATCC 7966 NDM1 expressed in Escherichia coli ... 30470495
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of Aeromonas hydrophila ATCC 7966 NDM1 expressed in Escherichia coli ... 30470495
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Aeromonas hydrophila ATCC 7966 beta-lactamase L1 expressed in Esch... 30470495
Nuclear receptor subfamily 1 group I member 2 EC50 = 5000.0 nM 5.3 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of Aeromonas hydrophila ATCC 7966 beta-lactamase L1 expressed in Esch... 30470495
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of Aeromonas hydrophila ATCC 7966 IMP1 expressed in Escherichia coli ... 30470495
Unchecked IC50 = 7100.0 nM 5.15 Inhibition of Aeromonas hydrophila ATCC 7966 IMP1 expressed in Escherichia coli ... 30470495
Unchecked IC50 = 7800.0 nM 5.11 Inhibition of Aeromonas hydrophila ATCC 7966 CphA expressed in Escherichia coli ... 30470495
Unchecked IC50 = 10400.0 nM 4.98 Inhibition of NDM-1 (unknown origin) using imipenem as substrate by spectrophoto... 24269122
Nuclear receptor subfamily 1 group I member 2 EC50 = 50100.0 nM 4.3 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
30470495 10.1016/j.bmcl.2018.11.025 Unchecked 9
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 6
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania amazonensis 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania major 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania mexicana 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 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 Trichomonas vaginalis 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 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
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine