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Compound Detail

CHEMBL5415811

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Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CN)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415811
Phase Preclinical
Structure Type MOL
InChI Key OKNRNVRMGPROKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
4.21
ALogP
5
HBA
2
HBD
81.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F4N4O2
MW 472.44
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL4651286
 IC50 6.2 6.2 625.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
CL 11.83 mL.min-1.kg-1 Rattus norvegicus
F 119.0 % Rattus norvegicus
Fu 0.028 - Rattus norvegicus
Fu 0.042 - Homo sapiens
T1/2 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 625.0 nM 6.2 Vasorelaxant activity in New Zealand White rabbits aortic rings assessed as redu... 37040336

Literature References

PubMed DOI Target Context # Activities
37040336 10.1021/acs.jmedchem.2c02082 Rattus norvegicus 12
37040336 10.1021/acs.jmedchem.2c02082 ADMET 9
37040336 10.1021/acs.jmedchem.2c02082 Soluble guanylate cyclase alpha1/beta1 complex 4
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 1A2 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 2B6 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 2C8 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 2C9 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 2C19 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 2D6 2
37040336 10.1021/acs.jmedchem.2c02082 Cytochrome P450 3A4 2
37040336 10.1021/acs.jmedchem.2c02082 No relevant target 1
37040336 10.1021/acs.jmedchem.2c02082 Unchecked 1
37040336 10.1021/acs.jmedchem.2c02082 Aorta 1

Data from ChEMBL 36 via Core Engine