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Compound Detail

CHEMBL5086297

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C[C@@H](C(=O)N1CCC(F)(F)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086297
Phase Preclinical
Structure Type MOL
InChI Key UJDNPWHCTGQTER-ZDUSSCGKSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.22
ALogP
4
HBA
1
HBD
61.3
PSA (Ų)
0.89
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 C19H24F2N4O2
MW 378.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 6.77 6.77 170.0 1
Calu-1
CHEMBL613505
 IC50 5.92 5.92 1200.0 1
Phospholipase D2
CHEMBL2734
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 300.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Rattus norvegicus
CL 192.0 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 = 170.0 nM 6.77 Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... 35450377
Calu-1 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human Calu-1 cells assessed as reduction on c... 35450377
Phospholipase D2 IC50 = 2900.0 nM 5.54 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