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Compound Detail

CHEMBL4175820

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[3H]C(C(=O)O)C([3H])c1ccn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175820
Phase Preclinical
Structure Type MOL
InChI Key USAXUWZJQPBEDO-IUMQBUKISA-N
Parent Compound CHEMBL4165205
Active Moiety CHEMBL4165205
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.99
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35NO5
MW 481.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.28

Activity Summary

Kd 7 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 1
CHEMBL3819
 Kd 9.47 8.8886 0.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 1 Kd = 0.34 nM 9.47 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 0.49 nM 9.31 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 0.74 nM 9.13 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 0.74 nM 9.13 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 1.26 nM 8.9 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 2.34 nM 8.63 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748
Lysophosphatidic acid receptor 1 Kd = 22.5 nM 7.65 Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measu... 29259748

Literature References

PubMed DOI Target Context # Activities
29259748 10.1021/acsmedchemlett.7b00383 Lysophosphatidic acid receptor 1 14

Data from ChEMBL 36 via Core Engine