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Compound Detail

CHEMBL302079

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Br.CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302079
Phase Preclinical
Structure Type MOL
InChI Key FBAXUWZPTGHZKK-UHFFFAOYSA-N
Parent Compound CHEMBL1183518
Active Moiety CHEMBL1183518
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
3.35
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37BrN4O4
MW 525.49
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.2 7.2 63.0 1
Homo sapiens
CHEMBL372
 IC50 5.47 5.47 3400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2833 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 63.0 nM 7.2 In vitro inhibitory activity against platelet phosphodiesterase (PDE) 2846840
Homo sapiens IC50 = 3400.0 nM 5.47 Inhibition of platelet aggregation 2846840

Literature References

PubMed DOI Target Context # Activities
2846840 10.1021/jm00119a015 Canis familiaris 2
2846840 10.1021/jm00119a015 ADMET 1
2846840 10.1021/jm00119a015 Phosphodiesterase 4 1
2846840 10.1021/jm00119a015 Homo sapiens 1

Data from ChEMBL 36 via Core Engine