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Compound Detail

CHEMBL3951810

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Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4C(F)(F)F)O2)C3=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951810
Phase Preclinical
Structure Type MOL
InChI Key AKCDDYGYIGPEKL-JQOQJDEVSA-N
14
Targets
18
Activities
2
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

538.9
MW (Da)
4.92
ALogP
6
HBA
0
HBD
69.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H23ClF4N4O3
MW 538.93
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.55

Activity Summary

IC50 17 meas. best 8.21
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.21 8.155 6.2 2
Presenilin-1
CHEMBL2473
 IC50 8.11 8.11 7.8 1
Gamma-secretase
CHEMBL2094135
 EC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 8.01 5.8033 9.8 3
Rattus norvegicus
CHEMBL376
 IC50 7.92 7.92 11.9 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.21 5.21 6200.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.02 5.02 9600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.82 4.82 15000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.8 4.8 16000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.77 4.77 17000.0 1
Trypsin
CHEMBL2095204
 IC50 4.7 4.7 20000.0 1
Cathepsin D
CHEMBL2581
 IC50 4.7 4.7 20000.0 1
Beta-secretase 1
CHEMBL4822
 IC50 4.7 4.7 20000.0 1
Cytochrome P450 3A5
CHEMBL3019
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 mL.min-1.g-1 Homo sapiens
CL 3.0 mL.min-1.kg-1 Homo sapiens
CL 1.0 mL.min-1.kg-1 Homo sapiens
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Canis lupus familiaris
CL 2.0 mL.min-1.kg-1 Homo sapiens
F 67.0 % Rattus norvegicus
F 88.0 % Canis lupus familiaris
F 60.0 % Homo sapiens
Fu 0.013 - Homo sapiens
Fu 0.13 - Homo sapiens
T1/2 3.2 hr Rattus norvegicus
T1/2 7.7 hr Canis lupus familiaris
T1/2 8.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 6.2 nM 8.21 Inhibition of gamma secretase derived from human Hela cell membrane assessed as ... 35176561
Presenilin-1 IC50 = 7.84 nM 8.11 Cell-Based Assay: The ability of compounds to modulate production of amyloid bet... -
Gamma-secretase IC50 = 8.0 nM 8.1 Inhibition of gamma-secretase (unknown origin) 29477076
Gamma-secretase EC50 = 8.0 nM 8.1 Modulation of gamma-secretase in CHO cells expressing human APP assessed as redu... 27007185
Unchecked IC50 = 9.8 nM 8.01 Modulation of gamma-secreatase in CHO cells over-expressing WT-APP assessed as r... 38848667
Rattus norvegicus IC50 = 11.9 nM 7.92 In-vivo modulation of gamma-secretase in po dosed Sprague-Dawley rat assessed as... 38848667
Cytochrome P450 2C9 IC50 = 6200.0 nM 5.21 Inhibition of CYP2C9 (unknown origin) using Diclofenac as substrate 38848667
Cytochrome P450 2C8 IC50 = 9600.0 nM 5.02 Inhibition of CYP2C8 (unknown origin) using Amodiaquine as substrate 38848667
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 Inhibition of CYP3A4 (unknown origin) using midazolam as substrate 38848667
Cytochrome P450 2B6 IC50 = 15000.0 nM 4.82 Inhibition of CYP2B6 (unknown origin) using bupropion as substrate 38848667
Cytochrome P450 2D6 IC50 = 16000.0 nM 4.8 Inhibition of CYP2D6 (unknown origin) using dextro-methorphan as substrate 38848667
Cytochrome P450 2C19 IC50 = 17000.0 nM 4.77 Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate 38848667
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Pepsin A (unknown origin) 35176561
Beta-secretase 1 IC50 = 20000.0 nM 4.7 Inhibition of BACE1 (unknown origin) 35176561
Cathepsin D IC50 = 20000.0 nM 4.7 Inhibition of Cathepsin D (unknown origin) 35176561
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Chymotrypsin A (unknown origin) 35176561
Trypsin IC50 = 20000.0 nM 4.7 Inhibition of Trypsin (unknown origin) 35176561
Cytochrome P450 3A5 IC50 = 27000.0 nM 4.57 Inhibition of CYP3A5 (unknown origin) using midazolam as substrate 38848667

Literature References

PubMed DOI Target Context # Activities
38848667 10.1021/acs.jmedchem.4c00580 ADMET 23
38848667 10.1021/acs.jmedchem.4c00580 Rattus norvegicus 4
38848667 10.1021/acs.jmedchem.4c00580 No relevant target 3
38848667 10.1021/acs.jmedchem.4c00580 Canis familiaris 2
35176561 10.1016/j.ejmech.2022.114169 Unchecked 2
38848667 10.1021/acs.jmedchem.4c00580 Neurogenic locus notch homolog protein 1 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 3A5 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 3A4 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 2D6 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 2C9 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 2C8 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 2C19 1
38848667 10.1021/acs.jmedchem.4c00580 Cytochrome P450 2B6 1
38848667 10.1021/acs.jmedchem.4c00580 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29477076 10.1016/j.ejmech.2018.02.035 Gamma-secretase 1
38848667 10.1021/acs.jmedchem.4c00580 Unchecked 1
35176561 10.1016/j.ejmech.2022.114169 Trypsin 1
35176561 10.1016/j.ejmech.2022.114169 Cathepsin D 1
35176561 10.1016/j.ejmech.2022.114169 Beta-secretase 1 1
35176561 10.1016/j.ejmech.2022.114169 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine