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Compound Detail

CHEMBL178090

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NCc1ccc(-c2cccnc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178090
Phase Preclinical
Structure Type MOL
InChI Key LENAVORGWBTPJR-UHFFFAOYSA-N
8
Targets
29
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
1.80
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10N2O
MW 174.20
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.05

Activity Summary

IC50 20 meas. best 6.7
Ki 9 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 7.4 7.2667 40.0 3
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.7 6.236 200.0 5
Cytochrome P450 2A5
CHEMBL4085
 IC50 6.22 6.22 600.0 1
Cytochrome P450 2D6
CHEMBL289
 Ki 5.24 5.24 5700.0 1
Cytochrome P450 2C9
CHEMBL3397
 Ki 5.23 5.23 5900.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.96 4.96 11000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.95 4.95 11300.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.93 4.93 11700.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.66 4.66 22000.0 2
Cytochrome P450 3A4
CHEMBL340
 Ki 4.63 4.63 23600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.33 4.33 47100.0 3
Cytochrome P450 2E1
CHEMBL5281
 Ki 4.07 4.07 86000.0 1
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.02 4.02 95500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6167 hr Mus musculus
T1/2 0.6167 hr Homo sapiens
T1/2 0.6167 hr Homo sapiens
T1/2 0.6167 hr 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 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 Ki = 40.0 nM 7.4 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 100.0 nM 7.0 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 200.0 nM 6.7 Inhibition Assay: To gain insight into the selectivity of the synthetic compound... -
Cytochrome P450 2A6 IC50 = 270.0 nM 6.57 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 268.0 nM 6.57 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 268.0 nM 6.57 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2A5 IC50 = 600.0 nM 6.22 Inhibition of mouse CYP2A5 (unknown origin) -
Cytochrome P450 2D6 Ki = 5700.0 nM 5.24 Inhibition of human CYP2D6 17125252
Cytochrome P450 2C9 Ki = 5900.0 nM 5.23 Inhibition of human CYP2C9 17125252
Cytochrome P450 2C19 Ki = 11000.0 nM 4.96 Inhibition of human CYP2C19 17125252
Cytochrome P450 2D6 IC50 = 11300.0 nM 4.95 Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2D6 IC50 = 11300.0 nM 4.95 Inhibitory concentration value against human cytochrome P-450 2D6 15634016
Cytochrome P450 2C9 IC50 = 11700.0 nM 4.93 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C9 IC50 = 11700.0 nM 4.93 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2A6 IC50 = 16900.0 nM 4.77 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2C19 IC50 = 22000.0 nM 4.66 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 22000.0 nM 4.66 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 3A4 Ki = 23600.0 nM 4.63 Inhibition of human CYP3A4 17125252
Cytochrome P450 3A4 IC50 = 47100.0 nM 4.33 Inhibitory concentration value against human cytochrome P-450 3A4 15634016

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n ADMET 6
17125252 10.1021/jm060519r ADMET 6
- 10.6019/CHEMBL3988442 Unchecked 3
- 10.6019/CHEMBL4513160 Pseudomonas aeruginosa 2
15634016 10.1021/jm049696n Cytochrome P450 2A6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15634016 10.1021/jm049696n Cytochrome P450 2C19 1
15634016 10.1021/jm049696n Cytochrome P450 2D6 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 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
17125252 10.1021/jm060519r Cytochrome P450 2E1 1
15634016 10.1021/jm049696n Cytochrome P450 2C9 1
15634016 10.1021/jm049696n Cytochrome P450 2B6 1
15634016 10.1021/jm049696n Cytochrome P450 2E1 1

Data from ChEMBL 36 via Core Engine