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Compound Detail

CHEMBL5088048

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

Basic Information

ChEMBL ID CHEMBL5088048
Phase Preclinical
Structure Type MOL
InChI Key HHOJOWSNAJQLGJ-HOTGVXAUSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
1.57
ALogP
5
HBA
2
HBD
73.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O2
MW 385.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calu-1
CHEMBL613505
 IC50 7.36 7.36 44.0 1
Phospholipase D1
CHEMBL2536
 IC50 7.17 7.17 68.0 1
Phospholipase D2
CHEMBL2734
 IC50 6.04 6.04 920.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Homo sapiens
CL 59.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calu-1 IC50 = 44.0 nM 7.36 Antiproliferative activity against human Calu-1 cells assessed as reduction on c... 35450377
Phospholipase D1 IC50 = 68.0 nM 7.17 Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... 35450377
Phospholipase D2 IC50 = 920.0 nM 6.04 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 3
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