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Compound Detail

CHEMBL5081973

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C[C@@H](C(=O)N1CCNC(C)(C)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081973
Phase Preclinical
Structure Type MOL
InChI Key MEKYUEZOXULJSB-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
4
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
3
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 -1.13

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calu-1
CHEMBL613505
 IC50 6.55 6.55 280.0 1
Phospholipase D1
CHEMBL2536
 IC50 6.44 6.44 360.0 1
Phospholipase D2
CHEMBL2734
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 56.0 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
Calu-1 IC50 = 280.0 nM 6.55 Antiproliferative activity against human Calu-1 cells assessed as reduction on c... 35450377
Phospholipase D1 IC50 = 360.0 nM 6.44 Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... 35450377
Phospholipase D2 IC50 = 7000.0 nM 5.16 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 5
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