Compound Detail
CHEMBL1646
INDOCYANINE GREEN 💊 Approved Drug
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💊 Approved Drug
CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1646 |
| Name | INDOCYANINE GREEN |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | MOFVSTNWEDAEEK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1201304 |
| Active Moiety | CHEMBL1201304 |
4
Targets
4
Activities
2
Assay Types
8
PK Parameters
20
Publications
5
Known Names
20
Indications
Molecular Properties
753.0
MW (Da)
8.71
ALogP
6
HBA
1
HBD
117.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1959 |
| Availability | Prescription |
| Chirality | Achiral |
Indications
Colorectal Neoplasms Endometrial Neoplasms Endometrial Neoplasms Endometrial Neoplasms Periodontal Diseases Retinal Perforations Stomach Neoplasms Stomach Neoplasms Stomach Neoplasms Breast Neoplasms Breast Neoplasms Head and Neck Neoplasms Head and Neck Neoplasms Ovarian Neoplasms Periodontitis Sarcoma Wounds and Injuries Arthritis, Rheumatoid Brain Neoplasms Carcinoma, Hepatocellular
Activity Summary
Ki 3 meas. best 6.0
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Solute carrier family 22 member 7 CHEMBL2073671 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.98 | 4.98 | 10460.0 | 1 |
| Solute carrier organic anion transporter family member 2A1 CHEMBL2073680 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.18 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.8 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 57.6 | nM | Rattus norvegicus |
| Fu | 0.05 | - | Homo sapiens |
| MRT | 0.086 | hr | Homo sapiens |
| MRT | 0.2505 | hr | Rattus norvegicus |
| T1/2 | 0.065 | hr | Homo sapiens |
| T1/2 | 0.3995 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 | Ki | = | 1000.0 | nM | 6.0 | TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicle... | 15618649 |
| Solute carrier family 22 member 7 | Ki | = | 1150.0 | nM | 5.94 | TP_TRANSPORTER: inhibition of Salicylate uptake in Oat2-expressing LLC PK1 cells | - |
| Unchecked | IC50 | = | 10460.0 | nM | 4.98 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Solute carrier organic anion transporter family member 2A1 | Ki | = | 35000.0 | nM | 4.46 | TP_TRANSPORTER: inhibition of PGF2alpha uptake in PGT-expressing HeLa cells | 7754369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736195 | 10.1021/acsmedchemlett.3c00213 | ADMET | 18 |
| 34731764 | 10.1016/j.ejmech.2021.113935 | ADMET | 6 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 28943196 | 10.1016/j.ejmech.2017.08.070 | MIA PaCa-2 | 3 |
| 28943196 | 10.1016/j.ejmech.2017.08.070 | BXPC-3 | 3 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 28943196 | 10.1016/j.ejmech.2017.08.070 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 7557095 | 10.1016/0016-5085(95)90588-x | Solute carrier organic anion transporter family member 1A2 | 2 |
| 8510010 | - | ATP-binding cassette sub-family C member 2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 21903304 | 10.1016/j.ejmech.2011.08.040 | Liver | 2 |
| 9188796 | 10.1016/s0005-2736(97)00003-5 | Multidrug resistance-associated protein 1 | 1 |
| 8786566 | - | Solute carrier organic anion transporter family member 1A1 | 1 |
| 8045503 | 10.1016/0270-9139(94)90194-5 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 21903304 | 10.1016/j.ejmech.2011.08.040 | Mus musculus | 1 |
| 10224140 | 10.1074/jbc.274.19.13675 | Organic anion transporter 3 | 1 |
| 7754369 | 10.1126/science.7754369 | Solute carrier organic anion transporter family member 2A1 | 1 |
| 20020916 | 10.1080/15376510701857262 | Phospholipidosis | 1 |
Data from ChEMBL 36 via Core Engine