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Compound Detail

CHEMBL4469847

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CCn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469847
Phase Preclinical
Structure Type MOL
InChI Key RXDHCCKYQJNUFV-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.15
ALogP
3
HBA
2
HBD
76.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O
MW 254.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.80

Activity Summary

Ki 5 meas. best 8.3
IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.3 8.3 5.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.91 6.91 123.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.51 6.51 310.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.13 5.13 7470.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.11 5.11 7762.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 5.0 nM 8.3 Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK... 30568756
5-hydroxytryptamine receptor 7 Ki = 5.0 nM 8.3 Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HE... 30904783
5-hydroxytryptamine receptor 1A Ki = 123.0 nM 6.91 Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... 30568756
5-hydroxytryptamine receptor 1A Ki = 123.0 nM 6.91 Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ... 30904783
Cytochrome P450 3A4 IC50 = 310.0 nM 6.51 Inhibition of CYP3A4 (unknown origin) using beetle D-luciferin as substrate by C... 30568756
Cytochrome P450 2D6 IC50 = 7470.0 nM 5.13 Inhibition of CYP2D6 (unknown origin) using beetle D-luciferin as substrate by C... 30568756
5-hydroxytryptamine receptor 6 Ki = 7762.0 nM 5.11 Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK2... 30904783

Literature References

PubMed DOI Target Context # Activities
30568756 10.1039/C8MD00313K ADMET 6
30568756 10.1039/C8MD00313K Cytochrome P450 3A4 2
30568756 10.1039/C8MD00313K Cytochrome P450 2D6 2
30568756 10.1039/C8MD00313K Mus musculus 2
30568756 10.1039/C8MD00313K HepG2 2
30904783 10.1016/j.ejmech.2019.03.017 D(2) dopamine receptor 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 7 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 6 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 2A 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 1A 1
30568756 10.1039/C8MD00313K Cytochrome P450 2C9 1
30568756 10.1039/C8MD00313K HEK293 1
30568756 10.1039/C8MD00313K SH-SY5Y 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 1A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 2A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 6 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 7 1
30568756 10.1039/C8MD00313K D(2) dopamine receptor 1
30568756 10.1039/C8MD00313K Unchecked 1
30568756 10.1039/C8MD00313K No relevant target 1

Data from ChEMBL 36 via Core Engine