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Compound Detail

CHEMBL149808

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CNCC#Cc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149808
Phase Preclinical
Structure Type MOL
InChI Key NTEDXDYFBMNKGE-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

146.2
MW (Da)
0.65
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10N2
MW 146.19
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.98

Activity Summary

Ki 10 meas. best 7.4
IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 7.4 6.2675 40.0 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.64 5.64 2285.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.27 5.27 5360.0 2
Cytochrome P450 2C9
CHEMBL3397
 Ki 5.2 5.2 6300.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.79 4.79 16400.0 1
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.22 4.22 60000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.05 hr Mus musculus
T1/2 2.267 hr Homo sapiens
t1/2 - - Homo sapiens
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 40.0 nM 7.4 Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in... -
Cytochrome P450 2A6 Ki = 890.0 nM 6.05 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 890.0 nM 6.05 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2285.0 nM 5.64 Binding affinity towards nicotinic acetylcholine receptor alpha4-beta2 14698195
Cytochrome P450 2A6 Ki = 2700.0 nM 5.57 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 5360.0 nM 5.27 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 5360.0 nM 5.27 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2C9 Ki = 6300.0 nM 5.2 Inhibition of human CYP2C9 17125252
Cytochrome P450 2C19 Ki = 16400.0 nM 4.79 Inhibition of human CYP2C19 17125252
Cytochrome P450 2B6 Ki = 60000.0 nM 4.22 Inhibition of human CYP2B6 17125252

Literature References

PubMed DOI Target Context # Activities
17125252 10.1021/jm060519r ADMET 6
14698195 10.1016/j.bmcl.2003.10.033 Neuronal acetylcholine receptor; alpha4/beta2 1
15634016 10.1021/jm049696n Cytochrome P450 2A6 1
17125252 10.1021/jm060519r Mus musculus 1
17125252 10.1021/jm060519r Liver microsomes 1
17125252 10.1021/jm060519r Cytochrome P450 2A6 1
17125252 10.1021/jm060519r Cytochrome P450 3A4 1
17125252 10.1021/jm060519r Cytochrome P450 2E1 1
17125252 10.1021/jm060519r Cytochrome P450 2C9 1
17125252 10.1021/jm060519r Cytochrome P450 2C19 1
17125252 10.1021/jm060519r Cytochrome P450 2D6 1
17125252 10.1021/jm060519r Cytochrome P450 2B6 1

Data from ChEMBL 36 via Core Engine