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Compound Detail

CHEMBL5086717

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C[C@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086717
Phase Preclinical
Structure Type MOL
InChI Key XGYALAQMWXBLEB-GJZGRUSLSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
1.18
ALogP
5
HBA
2
HBD
73.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N5O2
MW 371.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 7.12 7.12 76.0 1
Calu-1
CHEMBL613505
 IC50 6.8 6.8 160.0 1
Phospholipase D2
CHEMBL2734
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Homo sapiens
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
CL 73.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 76.0 nM 7.12 Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... 35450377
Calu-1 IC50 = 160.0 nM 6.8 Antiproliferative activity against human Calu-1 cells assessed as reduction on c... 35450377
Phospholipase D2 IC50 = 1100.0 nM 5.96 Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecip... 35450377

Literature References

PubMed DOI Target Context # Activities
35450377 10.1021/acsmedchemlett.1c00682 ADMET 6
35450377 10.1021/acsmedchemlett.1c00682 Phospholipase D1 1
35450377 10.1021/acsmedchemlett.1c00682 Phospholipase D2 1
35450377 10.1021/acsmedchemlett.1c00682 Calu-1 1

Data from ChEMBL 36 via Core Engine