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Compound Detail

CHEMBL607146

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Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607146
Phase Preclinical
Structure Type MOL
InChI Key NESZTSPBRDBHCW-XLIONFOSSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
2.09
ALogP
5
HBA
3
HBD
72.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29FN4O
MW 372.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

Ki 13 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 8.15 8.15 7.0 4
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 Ki 6.08 5.825 830.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.24 5.24 5800.0 3
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.72 4.72 19000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 7.0 nM 8.15 Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of n... 20833542
Nitric oxide synthase 1 Ki = 7.0 nM 8.15 Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substra... 23352768
Nitric oxide synthase 1 Ki = 7.0 nM 8.15 Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginin... 23867386
Nitric oxide synthase 1 Ki = 7.0 nM 8.15 Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay wa... -
Nitric oxide synthase 1 Ki = 50.0 nM 7.3 Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of... 20833542
Unchecked Ki = 830.0 nM 6.08 Selectivity ratio of Ki for mouse iNOS to Ki for rat nNOS 20833542
Unchecked Ki = 2700.0 nM 5.57 Selectivity ratio of Ki for bovine eNOS to Ki for rat nNOS 20833542
Nitric oxide synthase, inducible Ki = 5800.0 nM 5.24 Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of... 20833542
Nitric oxide synthase, inducible Ki = 5800.0 nM 5.24 Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as subst... 23352768
Nitric oxide synthase, inducible Ki = 5800.0 nM 5.24 Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay wa... -
Nitric oxide synthase 3 Ki = 19000.0 nM 4.72 Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition o... 20833542
Nitric oxide synthase 3 Ki = 19000.0 nM 4.72 Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as subs... 23352768
Nitric oxide synthase 3 Ki = 19200.0 nM 4.72 Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay wa... -

Literature References

PubMed DOI Target Context # Activities
20833542 10.1016/j.bmcl.2010.08.096 Unchecked 3
19796958 10.1016/j.bmc.2009.08.065 Mus musculus 2
20833542 10.1016/j.bmcl.2010.08.096 Nitric oxide synthase 1 2
23867386 10.1016/j.bmc.2013.06.014 Unchecked 2
19796958 10.1016/j.bmc.2009.08.065 ADMET 1
19796958 10.1016/j.bmc.2009.08.065 Brain 1
19796958 10.1016/j.bmc.2009.08.065 Liver microsomes 1
20833542 10.1016/j.bmcl.2010.08.096 Nitric oxide synthase 3 1
20833542 10.1016/j.bmcl.2010.08.096 Nitric oxide synthase, inducible 1
23352768 10.1016/j.bmc.2012.12.019 Nitric oxide synthase, inducible 1
23352768 10.1016/j.bmc.2012.12.019 Nitric oxide synthase 3 1
23352768 10.1016/j.bmc.2012.12.019 Nitric oxide synthase 1 1
23867386 10.1016/j.bmc.2013.06.014 Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine