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Compound Detail

CHEMBL279516

INDORAMIN
🧪 Phase II
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🧪 Phase II
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279516
Name INDORAMIN
Phase Phase II
Structure Type MOL
InChI Key JXZZEXZZKAWDSP-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Baratol Doralese tiltab Indoramin Indoramina Indoramine WY 21901 WY-21901
11
Targets
16
Activities
3
Assay Types
13
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

347.5
MW (Da)
3.60
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1971

Extended Properties

Molecular Formula C22H25N3O
MW 347.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.00

Indications

Hypertension

ATC Classification

C02CA02
indoramin
Level 1: CARDIOVASCULAR SYSTEM
Level 2: ANTIHYPERTENSIVES

Activity Summary

Ki 14 meas. best 8.43
IC50 1 meas.
Kd 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 8.7 8.7 2.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.43 8.415 3.7 2
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 7.92 7.92 12.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.61 7.61 24.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.6 7.5133 25.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.96 6.88 110.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.32 6.32 476.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.28 6.28 528.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.21 6.21 611.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.65 5.65 2240.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 4.92 4.92 12022.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Homo sapiens
CL 46.4 mL.min-1.g-1 Homo sapiens
F 49.0 % Homo sapiens
Fu 0.15 - Homo sapiens
MRT 4.1 hr Homo sapiens
T1/2 4.3 hr Homo sapiens
T1/2 0.2667 hr Homo sapiens
T1/2 0.08333 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Kd = 1.995 nM 8.7 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Alpha-1A adrenergic receptor Ki = 3.7 nM 8.43 The compound was tested for binding affinity against Alpha-1A adrenergic recepto... 7658428
Alpha-1A adrenergic receptor Ki = 3.981 nM 8.4 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 12.0 nM 7.92 The compound was tested for binding affinity against Alpha-1A adrenergic recepto... 7658428
Adrenergic receptor alpha-1 Ki = 24.55 nM 7.61 Affinity for alpha-1 adrenoceptor of rat cerebral cortex was determined by ligan... 6133954
Alpha-1B adrenergic receptor Ki = 25.0 nM 7.6 The compound was tested for binding affinity against Alpha-1B adrenergic recepto... 7658428
Alpha-1B adrenergic receptor Ki = 29.0 nM 7.54 The compound was tested for binding affinity against Alpha-1B adrenergic recepto... 7658428
Alpha-1B adrenergic receptor Ki = 39.81 nM 7.4 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 110.0 nM 6.96 Binding affinity against Alpha-1D adrenergic receptor, from human clones. 7658428
Alpha-1D adrenergic receptor Ki = 158.49 nM 6.8 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-2C adrenergic receptor Ki = 476.0 nM 6.32 Binding affinity against Alpha-2C adrenergic receptor from human clones. 7658428
Alpha-2B adrenergic receptor Ki = 528.0 nM 6.28 Binding affinity against Alpha-2B adrenergic receptor from human clones. 7658428
Alpha-1D adrenergic receptor Ki = 611.0 nM 6.21 Binding affinity against Alpha-1D adrenergic receptor, from rat clones. 7658428
Alpha-2A adrenergic receptor Ki = 2240.0 nM 5.65 The compound was tested for binding affinity against Alpha-2A adrenergic recepto... 7658428
Adrenergic receptor alpha-2 Ki = 12022.64 nM 4.92 Affinity for alpha-2 adrenergic receptor of rat cerebral cortex was determined b... 6133954

Literature References

PubMed DOI Target Context # Activities
7401114 10.1021/jm00182a009 Rattus norvegicus 13
6167716 10.1021/jm00135a006 ADMET 11
7310808 10.1021/jm00143a012 Canis familiaris 11
3806618 10.1021/jm00385a022 Rattus norvegicus 9
6312043 10.1021/jm00364a013 Rattus norvegicus 8
6133954 10.1021/jm00360a013 Rattus norvegicus 8
7310808 10.1021/jm00143a012 Rattus norvegicus 4
18426954 10.1124/dmd.108.020479 ADMET 4
16033273 10.1021/jm0408969 Unchecked 3
6167716 10.1021/jm00135a006 No relevant target 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7658428 10.1021/jm00018a001 Alpha-1D adrenergic receptor 2
7658428 10.1021/jm00018a001 Alpha-1B adrenergic receptor 2
7658428 10.1021/jm00018a001 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
10891117 10.1021/jm0000564 ADMET 2
10891117 10.1021/jm0000564 No relevant target 2
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
6094812 10.1021/jm00378a021 ADMET 1

Data from ChEMBL 36 via Core Engine