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Compound Detail

CHEMBL18518

RG-12525
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c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18518
Name RG-12525
Phase Preclinical
Structure Type MOL
InChI Key JELDFLOBXROBFH-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.50
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O2
MW 423.48
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

Ki 5 meas. best 8.52
Kd 2 meas. best 8.4
IC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 8.57 8.57 2.7 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 Ki 8.52 8.52 3.0 1
Rattus norvegicus
CHEMBL376
 Ki 8.52 8.52 3.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 8.52 8.52 3.0 3
Cavia porcellus
CHEMBL369
 Kd 8.4 8.4 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 2.7 nM 8.57 Inhibition of LTC4-induced contractions from guinea pig peripheral lung strips 2157010
Cysteinyl leukotriene receptor Ki = 3.0 nM 8.52 Binding affinity against Cysteinyl leukotriene D4 receptor 8709092
Cysteinyl leukotriene receptor 1 Ki = 3.0 nM 8.52 Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ... 2157010
Cysteinyl leukotriene receptor 1 Ki = 3.0 nM 8.52 Binding affinity against LTD4 receptor in guinea pig lung membranes. 1851845
Cysteinyl leukotriene receptor 1 Ki = 3.0 nM 8.52 Compound was evaluated for its ability to displace [3H]LTD4 from Cysteinyl leuko... 1849993
Rattus norvegicus Ki = 3.0 nM 8.52 The compound was tested for inhibition of [3H]LTD4 binding to lung membrane 1635053
Cavia porcellus Kd = 3.981 nM 8.4 Compound was tested for LTD4 guinea pig trachea contraction. 8709092
Cavia porcellus Kd = 3.981 nM 8.4 Antagonistic activity against LTD4 induced contraction in guinea pig lung parenc... 1849993

Literature References

PubMed DOI Target Context # Activities
1635053 10.1021/jm00092a001 Unchecked 5
2157010 10.1021/jm00166a017 Cavia porcellus 3
2157010 10.1021/jm00166a017 Cysteinyl leukotriene receptor 1 2
8709092 10.1021/jm960088k Cysteinyl leukotriene receptor 1
8709092 10.1021/jm960088k Cavia porcellus 1
8709092 10.1021/jm960088k Homo sapiens 1
1851845 10.1021/jm00109a025 Cysteinyl leukotriene receptor 1 1
1849993 10.1021/jm00108a001 Cysteinyl leukotriene receptor 1 1
1849993 10.1021/jm00108a001 Cavia porcellus 1
1635053 10.1021/jm00092a001 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine