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Compound Detail

CHEMBL4785559

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Cc1ccccc1COc1nc2c(cc1-c1nc(N)cc(N)n1)c(C)nn2-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785559
Phase Preclinical
Structure Type MOL
InChI Key YFRPGDJFKNHIHD-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.24
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N7O
MW 437.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 4 meas. best 4.77
EC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 6.54 6.54 290.0 1
Unchecked
CHEMBL612545
 IC50 4.77 4.5825 17000.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.083 hr Homo sapiens
T1/2 0.1667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 290.0 nM 6.54 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 17000.0 nM 4.77 Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... 32914624
Unchecked IC50 = 20800.0 nM 4.68 Antiproliferative activity against HPASMC measured after 48 hrs under hypoxic co... 32914624
Unchecked IC50 = 34900.0 nM 4.46 Antiproliferative activity against HLF1 cells measured after 48 hrs under hypoxi... 32914624
Unchecked IC50 = 38500.0 nM 4.42 Antiproliferative activity against HLF1 cells assessed as reduction in TGFbeta-i... 32914624

Literature References

PubMed DOI Target Context # Activities
32914624 10.1021/acs.jmedchem.0c01132 Unchecked 18
32914624 10.1021/acs.jmedchem.0c01132 Rattus norvegicus 8
32914624 10.1021/acs.jmedchem.0c01132 ADMET 6
32914624 10.1021/acs.jmedchem.0c01132 AMP-activated protein kinase, AMPK 4
32914624 10.1021/acs.jmedchem.0c01132 Aorta 2
32914624 10.1021/acs.jmedchem.0c01132 No relevant target 2
32914624 10.1021/acs.jmedchem.0c01132 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine