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Compound Detail

CHEMBL3640764

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NCC1CCC(c2cccnc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3640764
Phase Preclinical
Structure Type MOL
InChI Key BZSFZSCNTDEVRV-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
1.26
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N2O
MW 178.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.25

Activity Summary

IC50 10 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.48 5.3978 330.0 9
Cytochrome P450 3A4
CHEMBL340
 IC50 4.19 4.19 64710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 330.0 nM 6.48 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1020.0 nM 5.99 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 5210.0 nM 5.28 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 5210.0 nM 5.28 Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-m... -
Cytochrome P450 2A6 IC50 = 5900.0 nM 5.23 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 5900.0 nM 5.23 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 9420.0 nM 5.03 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 9420.0 nM 5.03 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 9420.0 nM 5.03 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 3A4 IC50 = 64710.0 nM 4.19 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -

Data from ChEMBL 36 via Core Engine