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Compound Detail

CHEMBL5425229

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CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425229
Phase Preclinical
Structure Type MOL
InChI Key MITNUFZPBQIMAT-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.67
ALogP
5
HBA
2
HBD
81.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F2N4O2
MW 416.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL4651286
 IC50 7.57 7.57 27.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.33 mL.min-1.kg-1 Rattus norvegicus
F 78.0 % Rattus norvegicus
Fu 0.18 - Rattus norvegicus
Fu 0.19 - Homo sapiens
T1/2 5.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 27.0 nM 7.57 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 30
37040336 10.1021/acs.jmedchem.2c02082 ADMET 9
37040336 10.1021/acs.jmedchem.2c02082 Soluble guanylate cyclase alpha1/beta1 complex 3
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 Aorta 1

Data from ChEMBL 36 via Core Engine